LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 2,2-dimethyl-naphto[1,2b]1,2-dihydrofuran-4,5- dione, C~14~H~12~O~3~
Do Valle, N.T.; De Simone, Carlos A.; Pereira, Mariano A.; Pinto, A.V.; Malta, Valéria R.S.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 603–604; doi:

data_8101099
_publ_section_title
;
Crystal structure of 2,2-dimethyl-naphto[1,2b]1,2-dihydrofuran-4,5-
dione, C~14~H~12~O~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              603
_journal_page_last               604
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C14 H12 O3'
_chemical_formula_structural     'C14 H12 O3'
_chemical_formula_sum            'C14 H12 O3'
_chemical_formula_weight         456.47
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.958(2)
_cell_length_b                   17.885(2)
_cell_length_c                   18.008(2)
_cell_volume                     2241.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.353
_cod_database_code               8101099
Crystal structure of diaqua-bis[N-(2-pyridyl)carbonylaniline]zinc (II) diperchlorate, Zn(C~12~H~16~N~2~O)~2~(H~2~O)~2~(ClO~4~)~2~
Morsali, Ali; Ramazani, Ali; Jamali, Fahime; Gouranlou, Farideh; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 605–606; doi:

data_8101100
_publ_section_title
;
Crystal structure of diaqua-bis[N-(2-pyridyl)carbonylaniline]zinc
(II) diperchlorate, Zn(C~12~H~16~N~2~O)~2~(H~2~O)~2~(ClO~4~)~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              605
_journal_page_last               606
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         ' C24 H24 N4 O4 Zn1 2+, 2(Cl1 O4 1-)'
_chemical_formula_structural     '(C24 H24 N4 O4 Zn)(Cl O4)2'
_chemical_formula_sum            'C24 H24 Cl2 N4 O12 Zn'
_chemical_formula_weight         696.74
_chemical_melting_point          200
_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                 103.368(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2617(11)
_cell_length_b                   11.8467(17)
_cell_length_c                   14.885(2)
_cell_measurement_temperature    110(2)
_cell_volume                     1417.4(4)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.633
_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/n'
_cod_original_formula_sum        ' C24 H24 Cl2 N4 O12 Zn1'
_cod_database_code               8101100
Crystal structure of bis[(η^5^-cyclopentadienyl)(μ,η ^1^:η^2^-2-trimethylsilyl-ethinyl)(chloro)titanium(III)], [CpTiCl (CCSiMe~3~)]~2~
Spannenberg, Anke; Kirchbauer, Frank G.; Burlakov, Vladimir V.; Rosenthal, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 619–620; doi:

data_8101101
_publ_section_title
;
Crystal structure of bis[(\h^5^-cyclopentadienyl)(\m,\h
^1^:\h^2^-2-trimethylsilyl-ethinyl)(chloro)titanium(III)], [CpTiCl
(CCSiMe~3~)]~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              619
_journal_page_last               620
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C20 H28 Cl2 Si2 Ti2'
_chemical_formula_sum            'C20 H28 Cl2 Si2 Ti2'
_chemical_formula_weight         491.30
_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                 106.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.544(3)
_cell_length_b                   10.340(2)
_cell_length_c                   14.878(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2443.4(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.336
_refine_ls_R_factor_obs          0.0343
_refine_ls_wR_factor_obs         0.0681
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101101
Crystal structure of [2,2-bis(η^5^-pentamethylcyclopentadienyl)- bis-(μ,η^1^:η^2^-2-trimethylsilyl-ethinyl)titanium(IV) lithium] [2,2-bis(η^5^-pentamethylcyclopentadienyl)-oxotitanium(III)— tetrahydrofurane (1/0.5), C~50~H~78~LiOSi~2~Ti~2~ · 0.5C~4~H~8~O
Spannenberg, Anke; Burlakov, Vladimir V.; Rosenthal, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 616–618; doi:

data_8101102
_publ_section_title
;
Crystal structure of [2,2-bis(\h^5^-pentamethylcyclopentadienyl)-
bis-(\m,\h^1^:\h^2^-2-trimethylsilyl-ethinyl)titanium(IV) lithium]
[2,2-bis(\h^5^-pentamethylcyclopentadienyl)-oxotitanium(III)---
tetrahydrofurane (1/0.5), C~50~H~78~LiOSi~2~Ti~2~ &#x00B7; 0.5C~4~H~8~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              616
_journal_page_last               618
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C50 H78 LiO Si2 Ti2 . 0.5 C4 H8 O'
_chemical_formula_sum            'C52 H82 Li O1.5 Si2 Ti2'
_chemical_formula_weight         890.10
_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                 100.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.314(2)
_cell_length_b                   23.451(5)
_cell_length_c                   23.651(5)
_cell_measurement_temperature    200(2)
_cell_volume                     5627.3(20)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.051
_refine_ls_R_factor_obs          0.0640
_refine_ls_wR_factor_obs         0.1601
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C52 H82 Li O1.50 Si2 Ti2'
_cod_database_code               8101102
Crystal structure of dimethyl [2-(4'-nitrophenyl)-3-phenyl-2H-azirin- 2-yl]phosphonate, C~16~H~15~N~2~O~5~P
Turner, K. A.; Sasse, W. H. F.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 569–570; doi:

data_8101103
_publ_section_title
;
Crystal structure of dimethyl [2-(4'-nitrophenyl)-3-phenyl-2H-azirin-
2-yl]phosphonate, C~16~H~15~N~2~O~5~P
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              569
_journal_page_last               570
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C16 H15 N2 O5 P '
_chemical_formula_structural     'C16 H15 N2 O5 P '
_chemical_formula_sum            'C16 H15 N2 O5 P'
_chemical_formula_weight         346.28
_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
_cell_angle_beta                 101.70(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.912(1)
_cell_length_b                   22.000(1)
_cell_length_c                   13.006(2)
_cell_measurement_temperature    293
_cell_volume                     1656.5(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.388
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H15 N2 O5 P '
_cod_database_code               8101103
Crystal structure of 2RS-p-methoxyphenyl-8SR-5-phenyl-3,5,7-triazatricyclo [6.5.1.0^3,7^]tetradeca-9,11,13-triene-4,6-dione, C~24~H~21~N~3~O~3~
Gream, G. E.; Kirkbride, P. K.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 571–572; doi:

data_8101104
_publ_section_title
;
Crystal structure of 2RS-p-methoxyphenyl-8SR-5-phenyl-3,5,7-triazatricyclo
[6.5.1.0^3,7^]tetradeca-9,11,13-triene-4,6-dione, C~24~H~21~N~3~O~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              571
_journal_page_last               572
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C24 H21 N3 O3 '
_chemical_formula_structural     'C24 H21 N3 O3 '
_chemical_formula_sum            'C24 H21 N3 O3'
_chemical_formula_weight         399.45
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.675(3)
_cell_length_b                   19.863(4)
_cell_length_c                   6.1999(27)
_cell_measurement_temperature    293
_cell_volume                     1930.4(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.374
_cod_original_formula_sum        'C24 H21 N3 O3 '
_cod_database_code               8101104
Crystal structure of (1SR,8RS,15SR,19RS)4,6-dimethoxy-17-methyl-3, 5-diazapentacyclo[6.6.5.02,7.09,14.015,19]-nonadec-2,4,6,9,11,13-hexaene- 16,18-dione, C~19~H~17~N~3~O~4~, the major adduct from the Diels-Alder reaction of maleic anhydride with 2,4-dimethoxy-1,3-diazaanthracene
Golic, M.; Warrener, R. N.; Russell, R. A.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 573–574; doi:

data_8101105
_publ_section_title
;
Crystal structure of (1SR,8RS,15SR,19RS)4,6-dimethoxy-17-methyl-3,
5-diazapentacyclo[6.6.5.02,7.09,14.015,19]-nonadec-2,4,6,9,11,13-hexaene-
16,18-dione, C~19~H~17~N~3~O~4~, the major adduct from the Diels-Alder 
reaction of maleic anhydride with 2,4-dimethoxy-1,3-diazaanthracene
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              573
_journal_page_last               574
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C19 H17 N3 O4 '
_chemical_formula_structural     'C19 H17 N3 O4 '
_chemical_formula_sum            'C19 H17 N3 O4'
_chemical_formula_weight         351.36
_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                 100.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.622(3)
_cell_length_b                   8.351(2)
_cell_length_c                   19.890(3)
_cell_measurement_temperature    293
_cell_volume                     1735.5(6)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.345
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H17 N3 O4 '
_cod_database_code               8101105
Crystal structure of 26,28-bis(2-propenyloxy)calix[4]arene, C~34~H~32~O~4~
Bryan, Jeffrey C.; Sachleben, Richard A.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 623–625; doi:

data_8101106
_publ_section_title
;
Crystal structure of 26,28-bis(2-propenyloxy)calix[4]arene, C~34~H~32~O~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              623
_journal_page_last               625
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C34 H32 O4'
_chemical_formula_structural     'C34 H32 O4'
_chemical_formula_sum            'C34 H32 O4'
_chemical_formula_weight         504.6
_chemical_melting_point          188
_chemical_name_common            26,28-bis(2-propenyloxy)calix[4]arene
_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
_cell_angle_beta                 110.682(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.698(2)
_cell_length_b                   20.607(2)
_cell_length_c                   17.446(2)
_cell_measurement_temperature    163
_cell_volume                     5279.9(11)
_diffrn_ambient_temperature      163
_exptl_crystal_density_diffrn    1.270
_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               8101106
Crystal structure of (1S,3S,6S,7S,8S,9R)-7,9-dihydroxy-6-(4-methoxybenzyl)- 3-[N-methyl-N-(4-methylphenyl)sulfonylamino]-5-azatricyclo[6.3.1.0 ^1.5^]dodecan-4-one—water (1/1), C~27~H~34~N~2~O~6~S · H~2~O
Ousmer, Malika; Braun, Norbert A.; Ciufolini, Marco A.; Perrin, Monique; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 621–622; doi:

data_8101107
_publ_section_title
;
Crystal structure of (1S,3S,6S,7S,8S,9R)-7,9-dihydroxy-6-(4-methoxybenzyl)-
3-[N-methyl-N-(4-methylphenyl)sulfonylamino]-5-azatricyclo[6.3.1.0
^1.5^]dodecan-4-one---water (1/1), C~27~H~34~N~2~O~6~S &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              621
_journal_page_last               622
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C27 H34 N2 O6 S1,H2 O'
_chemical_formula_structural     'C27 H34 N2 O6 S1 . H2 O'
_chemical_formula_sum            'C27 H36 N2 O7 S'
_chemical_formula_weight         532.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3113(13)
_cell_length_b                   24.063(5)
_cell_length_c                   8.7559(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1312.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.348
_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'
_cod_original_formula_sum        'C27 H36 N2 O7 S1'
_cod_database_code               8101107
Crystal structure of 2,6-diaminopyridinum bis(2,6-pyridinedicarboxylato) chromium(III) 2,6-pyridinedicarboxylic acid hemihydrate, C~26~H~18~CrN~6~O~12~ · 0.5H~2~O
Ranjbar, M.; Aghabozorg, Hossein; Moghimill, A.; Yanovsky, A.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 626–628; doi:

data_8101108
_publ_section_title
;Crystal structure of 2,6-diaminopyridinum
 bis(2,6-pyridinedicarboxylato)
chromium(III) 2,6-pyridinedicarboxylic acid
 hemihydrate, C~26~H~18~CrN~6~O~12~ &#x00B7; 0.5H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              626
_journal_page_last               628
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C26 H20 Cr N6 O12.50'
_chemical_formula_sum            'C26 H20 Cr N6 O12.5'
_chemical_formula_weight         668.48
_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                 103.893(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.233(4)
_cell_length_b                   25.208(6)
_cell_length_c                   14.685(3)
_cell_measurement_temperature    110(2)
_cell_volume                     5474(2)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.622
_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_original_formula_sum        'C26 H20 Cr N6 O12.50'
_cod_database_code               8101108
Crystal structure of (1S,2R,3R,5aR,6S,7R,8R,10aR)-5,10-di-(tert-butoxycarbonyl)- 3,8-di-(iodomethyl)-1,2:6,7-di-isopropylidenedioxy-perhydro-dipyrrolo [1,2-b:1,2-e]-1,2,4,5-tetrazine, C~26~H~42~I~2~N~4~O~8~
Henkel, Sonja; Shaw, Duncan; Dong, Han-Qing; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 613–615; doi:

data_8101109
_publ_section_title
;
Crystal structure of (1S,2R,3R,5aR,6S,7R,8R,10aR)-5,10-di-(tert-butoxycarbonyl)-
3,8-di-(iodomethyl)-1,2:6,7-di-isopropylidenedioxy-perhydro-dipyrrolo
[1,2-b:1,2-e]-1,2,4,5-tetrazine, C~26~H~42~I~2~N~4~O~8~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              613
_journal_page_last               615
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C26 H42 I2 N4 O8'
_chemical_formula_sum            'C26 H42 I2 N4 O8'
_chemical_formula_weight         ?
_chemical_melting_point          436.5(5)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.742(2)
_cell_length_b                   21.389(3)
_cell_length_c                   22.688(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7153.9(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.472
_refine_ls_R_factor_obs          0.0672
_refine_ls_wR_factor_obs         0.1058
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '436-437 K' was changed to '436.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101109
Crystal structure of bromotri(phenyl)phosphinesulphidegold(I), (C~6~H~5~) ~3~PSAuBr
Hussain, M. Sakhawat; Isab, A.A.; Saeed, Ahmad; Al-Arfaj, A. R.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 629–630; doi:

data_8101110
_publ_section_title
;
Crystal structure of bromotri(phenyl)phosphinesulphidegold(I), (C~6~H~5~)
~3~PSAuBr
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              629
_journal_page_last               630
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         '[(phenyl)~3~PS=AuBr]'
_chemical_formula_structural     '[(phenyl)3 PS=AuBr]'
_chemical_formula_sum            'C18 H15 Au Br P S'
_chemical_formula_weight         571.21
_chemical_name_common            '[(phenyl)~3~PS-AuBr]'
_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                 95.57(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.420(5)
_cell_length_b                   9.469(4)
_cell_length_c                   15.080(7)
_cell_measurement_temperature    302(2)
_cell_volume                     1765.1(13)
_diffrn_ambient_temperature      302(2)
_exptl_crystal_density_diffrn    2.149
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101110