LMucko/crystallography-open-database huggingface dataset:
Cleavage of C−H Bonds for Building Tetranuclear Half-Sandwich Iridium Macrocycles with Ortho-Metalated Spacers
Yu, Wei-Bin; Han, Ying-Feng; Lin, Yue-Jian; Jin, Guo-Xin; Organometallics 29 (2010) 2827–; doi:10.1021/om1002396

data_4065990
_publ_section_title
;
 Cleavage of C&#x2212;H Bonds for Building Tetranuclear Half-Sandwich
 Iridium Macrocycles with Ortho-Metalated Spacers
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2827
_journal_paper_doi               10.1021/om1002396
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C76 H92 Ir4 N4 O14'
_chemical_formula_weight         2054.340
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             08-11-12
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             08-11-12
_cell_angle_alpha                96.002(18)
_cell_angle_beta                 93.648(19)
_cell_angle_gamma                100.386(19)
_cell_formula_units_Z            1
_cell_length_a                   10.221(14)
_cell_length_b                   11.608(16)
_cell_length_c                   18.49(3)
_cell_volume                     2138(5)
_refine_ls_R_factor_all          0.073
_cod_data_source_file            om1002396_si_001.cif
_cod_data_source_block           f81008b
_cod_depositor_comments
;
 Changing the _geom_angle_atom_site_symbol_1, _geom_angle_atom_site_symbol_2,
 _geom_angle_atom_site_symbol_3, _geom_bond_atom_site_symbol_1,
 _geom_bond_atom_site_symbol_2 tags to the _geom_angle_atom_site_label_1,
 _geom_angle_atom_site_label_2, _geom_angle_atom_site_label_3,
 _geom_bond_atom_site_label_1, _geom_bond_atom_site_label_2 tags.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        2138.3(50)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4065990
Quinoline Ring C−H Bond Activation in Bis(3,5-di-tert-butylsalicylidene)-8-aminoquinoline Bis(trimethylsilyl)amido Lanthanide Complexes
Han, Fubin; Li, Bangyu; Zhang, Yong; Wang, Yaorong; Shen, Qi; Organometallics 29 (2010) 3467–; doi:10.1021/om100282f

data_4066085
_publ_section_title
;
 Quinoline Ring C&#x2212;H Bond Activation in
 Bis(3,5-di-tert-butylsalicylidene)-8-aminoquinoline
 Bis(trimethylsilyl)amido Lanthanide Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3467
_journal_paper_doi               10.1021/om100282f
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C64.5 H84 N5 O2 Si2 Y'
_chemical_formula_weight         1106.460
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-11-06
_audit_creation_method           SHELXL-97
_audit_update_record             2009-11-06
_cell_angle_alpha                76.397(8)
_cell_angle_beta                 71.246(8)
_cell_angle_gamma                64.912(7)
_cell_formula_units_Z            2
_cell_length_a                   14.2979(5)
_cell_length_b                   15.5560(6)
_cell_length_c                   16.2415(6)
_cell_volume                     3077.2(3)
_refine_ls_R_factor_all          0.082
_cod_data_source_file            om100282f_si_001.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        3077.2(2)
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'C64.50 H84 N5 O2 Si2 Y'
_cod_database_code               4066085
Quinoline Ring C−H Bond Activation in Bis(3,5-di-tert-butylsalicylidene)-8-aminoquinoline Bis(trimethylsilyl)amido Lanthanide Complexes
Han, Fubin; Li, Bangyu; Zhang, Yong; Wang, Yaorong; Shen, Qi; Organometallics 29 (2010) 3467–; doi:10.1021/om100282f

data_4066086
_publ_section_title
;
 Quinoline Ring C&#x2212;H Bond Activation in
 Bis(3,5-di-tert-butylsalicylidene)-8-aminoquinoline
 Bis(trimethylsilyl)amido Lanthanide Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3467
_journal_paper_doi               10.1021/om100282f
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C68 H88 N5 O2 Si2 Yb'
_chemical_formula_weight         1236.650
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-11-06
_audit_creation_method           SHELXL-97
_audit_update_record             2009-11-06
_cell_angle_alpha                106.456(2)
_cell_angle_beta                 108.659(2)
_cell_angle_gamma                105.958(2)
_cell_formula_units_Z            2
_cell_length_a                   15.375(2)
_cell_length_b                   15.447(2)
_cell_length_c                   16.379(3)
_cell_volume                     3235.9(8)
_refine_ls_R_factor_all          0.122
_cod_data_source_file            om100282f_si_001.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        3235.9(9)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4066086
Synthesis and Structural Characterization of New Zinc Amidinate Complexes
Schmidt, Sarah; Schulz, Stephan; Bläser, Dieter; Boese, Roland; Bolte, Michael; Organometallics 29 (2010) 6097–; doi:10.1021/om1008549

data_4067159
_publ_section_title
;
 Synthesis and Structural Characterization of New Zinc Amidinate Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6097
_journal_paper_doi               10.1021/om1008549
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C58 H86 I2 N4 Zn2'
_chemical_formula_weight         1223.850
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             10-06-20
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             10-06-20
_cell_angle_alpha                103.883(2)
_cell_angle_beta                 103.886(2)
_cell_angle_gamma                106.929(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0992(3)
_cell_length_b                   10.7393(3)
_cell_length_c                   15.1051(4)
_cell_volume                     1434.32(8)
_refine_ls_R_factor_all          0.036
_cod_data_source_file            om1008549_si_003.cif
_cod_data_source_block           sar_281m_CCDC-785894_(7)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4067159
Spectroscopic Properties and Electronic Structure of the Cycloheptatrienyl Molybdenum Alkynyl Complexes [Mo(C\τb CR)(Ph2PCH2CH2PPh2)(η-C7H7)]n+(n= 0 or 1; R =But, Fc, CO2Me, or C6H4-4-X, X = NH2, OMe, Me, H, CHO, CO2Me)
Brown, Neil J.; Collison, David; Edge, Ruth; Fitzgerald, Emma C.; Helliwell, Madeleine; Howard, Judith A. K.; Lancashire, Hannah N.; Low, Paul J.; McDouall, Joseph J. W.; Raftery, James; Smith, Charlene A.; Yufit, Dmitry S.; Whiteley, Mark W.; Organometallics 29 (2010) 1261–; doi:10.1021/om901074b

data_4067690
_publ_section_title
;
 Spectroscopic Properties and Electronic Structure of the
 Cycloheptatrienyl Molybdenum Alkynyl Complexes [Mo(C\\tb
 CR)(Ph2PCH2CH2PPh2)(\h-C7H7)]n+(n= 0 or 1; R =But, Fc, CO2Me, or
 C6H4-4-X, X = NH2, OMe, Me, H, CHO, CO2Me)
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1261
_journal_paper_doi               10.1021/om901074b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C42 H36 Mo O P2'
_chemical_formula_sum            'C42 H36 Mo O P2'
_chemical_formula_weight         714.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.663(10)
_cell_angle_beta                 83.21(2)
_cell_angle_gamma                70.905(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7255(3)
_cell_length_b                   10.1112(3)
_cell_length_c                   18.3099(5)
_cell_measurement_reflns_used    5661
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1670.41(14)
_cod_data_source_file            om901074b_si_002.cif
_cod_data_source_block           S127_2h
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1670.40(8)
_cod_database_code               4067690
Spectroscopic Properties and Electronic Structure of the Cycloheptatrienyl Molybdenum Alkynyl Complexes [Mo(C\τb CR)(Ph2PCH2CH2PPh2)(η-C7H7)]n+(n= 0 or 1; R =But, Fc, CO2Me, or C6H4-4-X, X = NH2, OMe, Me, H, CHO, CO2Me)
Brown, Neil J.; Collison, David; Edge, Ruth; Fitzgerald, Emma C.; Helliwell, Madeleine; Howard, Judith A. K.; Lancashire, Hannah N.; Low, Paul J.; McDouall, Joseph J. W.; Raftery, James; Smith, Charlene A.; Yufit, Dmitry S.; Whiteley, Mark W.; Organometallics 29 (2010) 1261–; doi:10.1021/om901074b

data_4067691
_publ_section_title
;
 Spectroscopic Properties and Electronic Structure of the
 Cycloheptatrienyl Molybdenum Alkynyl Complexes [Mo(C\\tb
 CR)(Ph2PCH2CH2PPh2)(\h-C7H7)]n+(n= 0 or 1; R =But, Fc, CO2Me, or
 C6H4-4-X, X = NH2, OMe, Me, H, CHO, CO2Me)
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1261
_journal_paper_doi               10.1021/om901074b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C43 H38 Mo O2 P2'
_chemical_formula_sum            'C43 H38 Mo O2 P2'
_chemical_formula_weight         744.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.834(2)
_cell_length_b                   9.4090(10)
_cell_length_c                   17.5983(19)
_cell_volume                     3402.7(9)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.150
_cod_data_source_file            om901074b_si_002.cif
_cod_data_source_block           s031_2i
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3402.7(6)
_cod_original_sg_symbol_Hall     '-P 2ybc     '
_cod_original_sg_symbol_H-M      'P 1 21/c 1  '
_cod_database_code               4067691
Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be?
Braun, Doris E.; Karamertzanis, Panagiotis G.; Arlin, Jean-Baptiste; Florence, Alastair J.; Kahlenberg, Volker; Tocher, Derek A.; Griesser, Ulrich J.; Price, Sarah L.; Crystal growth & design 11 (2011) 210–220; doi:10.1021/cg101162a

data_4500158
_publ_section_title
;
 Solid-State Forms of \b-Resorcylic Acid: How Exhaustive Should a
 Polymorph Screen Be?
;
_journal_issue                   1
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              210
_journal_page_last               220
_journal_paper_doi               10.1021/cg101162a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C7 H6 O4'
_chemical_formula_sum            'C7 H6 O4'
_chemical_formula_weight         154.12
_chemical_melting_point          504
_chemical_name_common            'beta resoryclic acid form I'
_chemical_name_systematic        '2,4-hidyroxybenzoic acid form I'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.215(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1978(4)
_cell_length_b                   5.5469(1)
_cell_length_c                   5.1980(1)
_cell_volume                     668.36(2)
_diffrn_ambient_temperature      298
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_preparation
;
to be added
the powder produced was loaded in a 0.7 mm borosilicate glass capillary,
mounted on Bruker AXS D8 X-ray powder diffractometer equipped with 
primary monochromator (CuKa1, l = 1.54056A) and a 
Lynxeye position sensitive detector. Collection was made at room temperature.   
;
_pd_proc_ls_prof_R_factor        0.046
_pd_proc_ls_prof_wR_expected     0.019
_pd_proc_ls_prof_wR_factor       0.055
_refine_ls_goodness_of_fit_all   2.877
_cod_data_source_file            cg101162a_si_002.cif
_cod_data_source_block           bra_powder_structure
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               4500158
Chiral Moieties-Oriented Single-Stranded Helical Assembly of Calix[4]azacrown Derivatives
Guan, Yang-Fan; Li, Zheng-Yi; Ni, Meng-Fei; Lin, Chen; Jiang, Juli; Li, Yi-Zhi; Wang, Leyong; Crystal Growth & Design 11 (2011) 2684–; doi:10.1021/cg2000975

data_4500683
_publ_section_title
;
 Chiral Moieties-Oriented Single-Stranded Helical Assembly of
 Calix[4]azacrown Derivatives
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2684
_journal_paper_doi               10.1021/cg2000975
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C108 H146 N2 O16'
_chemical_formula_weight         1728.270
_space_group_IT_number           4
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             11-01-02
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             11-01-02
_cell_angle_alpha                90.000
_cell_angle_beta                 110.505(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   11.9708(13)
_cell_length_b                   34.928(3)
_cell_length_c                   12.444(2)
_cell_volume                     4873.4(10)
_refine_ls_R_factor_all          0.079
_cod_data_source_file            cg2000975_si_001.cif
_cod_data_source_block           S-2
_cod_original_cell_volume        4873.4(12)
_cod_original_sg_symbol_Hall     P_2yb
_cod_database_code               4500683
Humidity-Driven Reversible Transformation and Guest Inclusion in a Two-Dimensional Coordination Framework Tailored by Organic Polyamine Cation
Podgajny, Robert; Choraży, Szymon; Nitek, Wojciech; Budziak, Andrzej; Rams, Michał; Gómez-García, Carlos J.; Oszajca, Marcin; Łasocha, Wiesław; Sieklucka, Barbara; Crystal Growth & Design 11 (2011) 3866–; doi:10.1021/cg2004062

data_4500867
_publ_section_title
;
 Humidity-Driven Reversible Transformation and Guest Inclusion in a
 Two-Dimensional Coordination Framework Tailored by Organic Polyamine
 Cation
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3866
_journal_paper_doi               10.1021/cg2004062
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C12 Co N10 W'
_chemical_formula_weight         527
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9220(5)
_cell_length_b                   26.5520(14)
_cell_length_c                   9.2897(4)
_cell_measurement_temperature    293
_cell_volume                     1954.04(18)
_diffrn_ambient_temperature      293
_diffrn_detector                 PSD
_diffrn_detector_type            PIXCEL
_diffrn_measurement_device_type  ' Panalytical X'PERT PRO'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    17.504
_exptl_crystal_density_diffrn    1.7907
_exptl_crystal_F_000             972
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.980
_pd_meas_2theta_range_min        4.000
_pd_meas_number_of_points        4300
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.98
_pd_proc_2theta_range_min        4
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1137
_pd_proc_ls_prof_wR_expected     0.0388
_pd_proc_ls_prof_wR_factor       0.1433
_refine_ls_number_constraints    0
_refine_ls_number_parameters     2
_refine_ls_number_restraints     9
_refine_ls_shift/su_max          0.0380
_refine_ls_shift/su_mean         0.0194
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg2004062_si_002.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        1954.05(18)
_cod_original_sg_symbol_Hall     '-C -2x;-2yc;-2zc'
_cod_original_formula_sum        'C12 Co1 N10 W1'
_cod_database_code               4500867
_refine_ls_goodness_of_fit       3.69
Synthesis and Structure Determination of the High Temperature Form of La2WO6
Allix, Mathieu; Chambrier, Marie-Hélène; Véron, Emmanuel; Porcher, Florence; Suchomel, Matthew; Goutenoire, François; Crystal Growth & Design 11 (2011) 5105–; doi:10.1021/cg201010y

data_4501292
_publ_section_title
;
 Synthesis and Structure Determination of the High Temperature Form of
 La2WO6
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5105
_journal_paper_doi               10.1021/cg201010y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         La6O18W3
_chemical_formula_sum            'La6 O18 W3'
_chemical_formula_weight         1672.98
_chemical_name_systematic        ' ?'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ab -2'
_symmetry_space_group_name_H-M   'P m 21 n'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   16.55518(20)
_cell_length_b                   5.52088(7)
_cell_length_c                   8.88587(8)
_cell_measurement_temperature    298
_cell_volume                     812.161(16)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22540
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050024
_pd_meas_2theta_range_max        121.09000
_pd_meas_2theta_range_min        4.59000
_pd_meas_number_of_points        2331
_pd_proc_2theta_range_inc        0.050024
_pd_proc_2theta_range_max        121.0805
_pd_proc_2theta_range_min        4.5805
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.4582
_pd_proc_ls_prof_wR_expected     1.5032
_pd_proc_ls_prof_wR_factor       3.1182
_pd_proc_wavelength              1.225400
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.7302
_cod_data_source_file            cg201010y_si_001.cif
_cod_data_source_block           global
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        La6O18W3
_cod_database_code               4501292
_pd_proc_ls_prof_cr_factor       5.6424
_pd_proc_ls_prof_cwr_factor      6.3644
_pd_proc_ls_prof_cwr_expected    3.0680
_pd_proc_ls_prof_chi2            4.3033
_pd_proc_ls_prof_echi2           4.3033
Ionic Co-crystals of Organic Molecules with Metal Halides: A New Prospect in the Solid Formulation of Active Pharmaceutical Ingredients
Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.; Maini, Lucia; Turrina, Alessandro; Crystal Growth & Design 11 (2011) 5621–; doi:10.1021/cg201177p

data_4501373
_publ_section_title
;
 Ionic Co-crystals of Organic Molecules with Metal Halides: A New Prospect
 in the Solid Formulation of Active Pharmaceutical Ingredients
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5621
_journal_paper_doi               10.1021/cg201177p
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C6 Ca Cl2 N2 O2'
_chemical_formula_weight         243.06
_chemical_name_systematic
; 
nicotinamide CaCl2 H2O
;
_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                103.0355(16)
_cell_angle_beta                 98.5641(14)
_cell_angle_gamma                107.8581(17)
_cell_formula_units_Z            2
_cell_length_a                   9.68836(19)
_cell_length_b                   9.27808(12)
_cell_length_c                   6.19667(11)
_cell_volume                     502.027(17)
_pd_block_id                     2011-04-04T10:16|NICOTINAMM02_phase1|pain||
_pd_phase_name
'from C:/gsas/NicoGSAS/Nicotin_CaCl2_best7.cif'
_cod_data_source_file            cg201177p_si_001.cif
_cod_data_source_block           nicotinamideCaCl2H2O
_cod_original_cell_volume        502.027(8)
_cod_database_code               4501373