LMucko/crystallography-open-database huggingface dataset:
Ground state structures of sulfate monoesters and sulfamates reveal similar reaction coordinates for sulfuryl and sulfamyl transfer
Spencer Williams; Emma Denehy; Jonathan M. White; Chemical Communications  (2006) –; doi:10.1039/b513712h

data_7100686
_publ_section_title
;
Ground state structures of sulfate monoesters and
sulfamates reveal similar reaction coordinates for sulfuryl and sulfamyl
transfer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513712h
_journal_year                    2006
_chemical_formula_sum            'C6 H6 I N O3 S'
_chemical_formula_weight         299.08
_chemical_name_common            '4-iodophenyl sulfamate'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.457(6)
_cell_length_b                   8.135(2)
_cell_length_c                   4.7648(12)
_cell_measurement_temperature    130(2)
_cell_volume                     870.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.282
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100686
A molecular pinwheel multicopper(I) cluster, [(LS-)6CuI13(S2-)2]3+ with u4-sulfido, u3-thiolato and (terminal) nitrogen ligands
Kenneth Karlin; Yunho Lee; Amy A. Narducci Sarjeant; Chemical Communications  (2006) –; doi:10.1039/b513768c

data_7100687
_publ_section_title
;
A molecular pinwheel multicopper(I) cluster,
[(LS-)6CuI13(S2-)2]3+ with u4-sulfido, u3-thiolato and (terminal)
nitrogen ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513768c
_journal_year                    2006
_chemical_formula_moiety         'C66 H102 Cu13 N12 S8, 3(Cl O4)'
_chemical_formula_sum            'C66 H102 Cl3 Cu13 N12 O12 S8'
_chemical_formula_weight         2444.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.538(5)
_cell_angle_beta                 104.774(3)
_cell_angle_gamma                117.284(4)
_cell_formula_units_Z            2
_cell_length_a                   14.4548(6)
_cell_length_b                   15.4470(9)
_cell_length_c                   23.9059(8)
_cell_volume                     4537.3(4)
_exptl_crystal_density_diffrn    1.789
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100687
Simultaneous anion and cation binding by a simple polymer-bound ureidopyridyl ligand
Jonathan Steed; J. Howard; Andrew D.M. Parker; Ivana Radosavljevic-Evans; J.M. Russell; Chemical Communications  (2006) –; doi:10.1039/b513820e

data_7100688
_publ_section_title
;
Simultaneous anion and cation binding by a simple
polymer-bound ureidopyridyl ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513820e
_journal_year                    2006
_chemical_formula_sum            'C52 H56 Cu N14 O12'
_chemical_formula_weight         1132.65
_chemical_name_common            'CuTUP nitrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.327(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.131(3)
_cell_length_b                   12.5908(13)
_cell_length_c                   16.6161(18)
_cell_measurement_temperature    120(2)
_cell_volume                     5256.2(10)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.431
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100688
Simultaneous anion and cation binding by a simple polymer-bound ureidopyridyl ligand
Jonathan Steed; J. Howard; Andrew D.M. Parker; Ivana Radosavljevic-Evans; J.M.Russell; Chemical Communications  (2006) –; doi:10.1039/b513820e

data_7100689
_publ_section_title
;
Simultaneous anion and cation binding by a simple
polymer-bound ureidopyridyl ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513820e
_journal_year                    2006
_chemical_formula_moiety         ' C54 H64 Co1 N14 O14 '
_chemical_formula_sum            'C54 H64 Co N14 O14'
_chemical_formula_weight         1192.12
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.6580(10)
_cell_angle_beta                 75.9930(10)
_cell_angle_gamma                73.7080(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9158(6)
_cell_length_b                   12.7512(9)
_cell_length_c                   13.6583(9)
_cell_measurement_temperature    120
_cell_volume                     1394.41(16)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.419
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        ' C54 H64 Co1 N14 O14 '
_cod_database_code               7100689
Simultaneous anion and cation binding by a simple polymer-bound ureidopyridyl ligand
Jonathan Steed; J. Howard; Andrew D.M. Parker; Ivana Radosavljevic-Evans; J.M.Russell; Chemical Communications  (2006) –; doi:10.1039/b513820e

data_7100690
_publ_section_title
;
Simultaneous anion and cation binding by a simple
polymer-bound ureidopyridyl ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513820e
_journal_year                    2006
_chemical_formula_moiety         ' C54 H64 N14 Ni1 O14 '
_chemical_formula_sum            'C54 H64 N14 Ni O14'
_chemical_formula_weight         1191.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.814(3)
_cell_angle_beta                 76.228(3)
_cell_angle_gamma                74.062(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8731(12)
_cell_length_b                   12.7159(18)
_cell_length_c                   13.7082(19)
_cell_measurement_temperature    120
_cell_volume                     1393.2(3)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.420
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        ' C54 H64 N14 Ni1 O14 '
_cod_database_code               7100690
; Chemical Communications  (2006) –; doi:10.1039/b513893k

data_7100691
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513893k
_journal_year                    2006
_chemical_formula_sum            'C32 H32 F12 N6 O8 S4'
_chemical_formula_weight         984.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.643(6)
_cell_angle_beta                 72.240(7)
_cell_angle_gamma                82.390(8)
_cell_formula_units_Z            2
_cell_length_a                   12.490(5)
_cell_length_b                   12.820(5)
_cell_length_c                   13.993(6)
_cell_measurement_temperature    203(2)
_cell_volume                     2023.5(14)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.616
_cod_database_code               7100691
Efficient Single-layer Electroluminescent Device Based on a Bipolar Emitting Boron-containing Material
Yue Wang; Cheng Huo; Wenjing Tian; Hongyu Zhang; Jingying Zhang; Peng Zhang; Chemical Communications  (2006) –; doi:10.1039/b513918j

data_7100692
_publ_section_title
;
Efficient Single-layer Electroluminescent Device Based
on a Bipolar Emitting Boron-containing Material
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513918j
_journal_year                    2006
_chemical_formula_sum            'C43 H41 B N2 O2'
_chemical_formula_weight         628.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.815(3)
_cell_length_b                   10.182(2)
_cell_length_c                   20.772(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3503.3(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.192
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100692
Porphyrin Dimers Bridged by a Platinum-diacetylide Unit
Chen-Yu Yeh; Yi-Jen Chen; Szu-Shuo Chen; Shang-Shih Lo; Chemical Communications  (2006) –; doi:10.1039/b513921j

data_7100693
_publ_section_title
;
Porphyrin Dimers Bridged by a Platinum-diacetylide
Unit
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513921j
_journal_year                    2006
_chemical_formula_sum            'C146 H178 Cl18 N8 Ni2 P2 Pt'
_chemical_formula_weight         3057.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.4657(6)
_cell_angle_beta                 80.3541(6)
_cell_angle_gamma                89.0879(6)
_cell_formula_units_Z            1
_cell_length_a                   9.7645(1)
_cell_length_b                   19.8365(2)
_cell_length_c                   22.0587(2)
_cell_measurement_temperature    150(1)
_cell_volume                     3913.36(7)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.297
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100693
Porphyrin Dimers Bridged by a Platinum-diacetylide Unit
Chen-Yu Yeh; Yi-Jen Chen; Szu-Shuo Chen; Shang-Shih Lo; Chemical Communications  (2006) –; doi:10.1039/b513921j

data_7100694
_publ_section_title
;
Porphyrin Dimers Bridged by a Platinum-diacetylide
Unit
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513921j
_journal_year                    2006
_chemical_formula_sum            'C134 H162 Cl4 N8 O4 Zn2'
_chemical_formula_weight         2221.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.2430(8)
_cell_angle_beta                 87.9895(9)
_cell_angle_gamma                68.9350(9)
_cell_formula_units_Z            1
_cell_length_a                   13.8674(2)
_cell_length_b                   14.9588(2)
_cell_length_c                   16.0677(2)
_cell_measurement_temperature    150(1)
_cell_volume                     3099.58(7)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.190
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100694
3,4-Vinylenedioxythiophene (VDOT): a new building block for thiophene-based pi-conjugated systems
Philippe Leriche; Philippe Blanchard; Pierre Frere; Eric Levillain; Gilles Mabon; J. Roncali; Chemical Communications  (2006) –; doi:10.1039/b513923f

data_7100695
_publ_section_title
;
3,4-Vinylenedioxythiophene (VDOT):
a new building block for thiophene-based pi-conjugated systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513923f
_journal_year                    2006
_chemical_formula_moiety         'C6 H3 O2 S1'
_chemical_formula_sum            'C6 H3 O2 S'
_chemical_formula_weight         139.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.88(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0000(10)
_cell_length_b                   4.8894(6)
_cell_length_c                   15.815(3)
_cell_measurement_temperature    293(2)
_cell_volume                     539.32(14)
_exptl_crystal_density_diffrn    1.714
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100695
A Novel Transformation of a Zirconium Imido Compound and the Development of a New Class of N3 Donor Heteroscorpionate Ligand
Philip Mountford; Andrew R. Cowley; Robert G. Howe; Sally C. Lawrence; Suparabhorn Subongkoj; Cara S. Tredget; Chemical Communications  (2006) –; doi:10.1039/b513927a

data_7100696
_publ_section_title
;
A Novel Transformation of a Zirconium Imido Compound
and the Development of a New Class of N3 Donor Heteroscorpionate Ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513927a
_journal_year                    2006
_chemical_formula_moiety         ' C23 H34 Cl3 N5 Si Zr, C4 H8 O '
_chemical_formula_sum            'C27 H42 Cl3 N5 O Si Zr'
_chemical_formula_weight         678.33
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1923(7)
_cell_length_b                   17.1332(6)
_cell_length_c                   9.1763(3)
_cell_measurement_temperature    150
_cell_volume                     3174.62(19)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.419
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        ' C27 H42 Cl3 N5 O Si Zr '
_cod_database_code               7100696
; Chemical Communications  (2006) –; doi:10.1039/b513927a

data_7100697
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513927a
_journal_year                    2006
_chemical_formula_moiety         ' C24 H50 N5 Sc1 Si3 '
_chemical_formula_sum            'C24 H50 N5 Sc Si3'
_chemical_formula_weight         537.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.0937(10)
_cell_angle_beta                 89.6905(11)
_cell_angle_gamma                72.2736(12)
_cell_formula_units_Z            2
_cell_length_a                   10.4827(2)
_cell_length_b                   10.9399(3)
_cell_length_c                   14.6107(4)
_cell_measurement_temperature    150
_cell_volume                     1579.64(7)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.131
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        ' C24 H50 N5 Sc1 Si3 '
_cod_database_code               7100697
; Chemical Communications  (2006) –; doi:10.1039/b513938d

data_7100698
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513938d
_journal_year                    2006
_chemical_formula_sum            'C38 H44 B Cl3 Cu N6'
_chemical_formula_weight         765.49
_chemical_name_common            '[HB(3-(Mes)Pz)3]CuCl.CH2Cl2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.8850(10)
_cell_angle_beta                 88.916(2)
_cell_angle_gamma                71.5520(10)
_cell_formula_units_Z            4
_cell_length_a                   12.6899(13)
_cell_length_b                   18.2468(18)
_cell_length_c                   18.7138(18)
_cell_measurement_temperature    100(2)
_cell_volume                     3812.3(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.334
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100698
One Step Assembly of a Nonanuclear CrIII2NiII7 Bimetallic Cyanide Bridged Complex
Talal Mallah; Laure Catala; Regis Guillot; Jean-Noel Rebilly; Eric Riviere; W. Wernsdorfer; Chemical Communications  (2006) –; doi:10.1039/b514053f

data_7100699
_publ_section_title
;
One Step Assembly of a Nonanuclear CrIII2NiII7
Bimetallic Cyanide Bridged Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514053f
_journal_year                    2006
_chemical_formula_sum            'C230 H311 B4 Cl4 Cr2 N33 Ni7 O7'
_chemical_formula_weight         4350.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.828(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.3093(14)
_cell_length_b                   26.2548(13)
_cell_length_c                   36.3513(18)
_cell_measurement_temperature    100(1)
_cell_volume                     23766(2)
_diffrn_ambient_temperature      100(1)
_exptl_crystal_density_diffrn    1.215
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100699
Synthon evolution and unit cell evolution during crystallisation. A study of symmetry-independent molecules (Z?>1) in crystals of some hydroxy compounds
Gautam Desiraju; Rahul Banerjee; Roland Boese; Dinabandhu Das; Judith A. K. Howard; Raju Mondal; Chemical Communications  (2006) –; doi:10.1039/b514076e

data_7100700
_publ_section_title
;
Synthon evolution and unit cell evolution during
crystallisation. A study of symmetry-independent molecules (Z?>1) in
crystals of some hydroxy compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514076e
_journal_year                    2006
_chemical_formula_moiety         'C6 H F5 O'
_chemical_formula_sum            'C6 H F5 O'
_chemical_formula_weight         184.07
_chemical_melting_point          307(9)
_chemical_name_common            2,3,4,5,6-pentafluorophenol
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   21.300(4)
_cell_length_b                   5.7697(12)
_cell_length_c                   16.796(3)
_cell_measurement_temperature    292(2)
_cell_volume                     1875.5(7)
_diffrn_ambient_temperature      292(2)
_exptl_crystal_density_diffrn    1.956
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7100700
Synthon evolution and unit cell evolution during crystallisation. A study of symmetry-independent molecules (Z?>1) in crystals of some hydroxy compounds
Gautam Desiraju; Rahul Banerjee; Roland Boese; Dinabandhu Das; Judith A. K. Howard; Raju Mondal; Chemical Communications  (2006) –; doi:10.1039/b514076e

data_7100701
_publ_section_title
;
Synthon evolution and unit cell evolution during
crystallisation. A study of symmetry-independent molecules (Z?>1) in
crystals of some hydroxy compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514076e
_journal_year                    2006
_chemical_formula_moiety         'C6 H F5 O'
_chemical_formula_sum            'C6 H F5 O'
_chemical_formula_weight         184.07
_chemical_melting_point          307(2)
_chemical_name_common            pentafluorophenol
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.073(3)
_cell_length_b                   4.9295(10)
_cell_length_c                   10.163(2)
_cell_measurement_temperature    269(2)
_cell_volume                     625.2(2)
_diffrn_ambient_temperature      269(2)
_exptl_crystal_density_diffrn    1.955
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100701