Indium(III), antimony(III) and bismuth(III) dihalide complexes with tridentate, anionic thio- and selenosemicarbazonato ligands.
Molter, Anja; Mohr, Fabian; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3754–3758; doi:10.1039/c0dt01693d

data_7015512
_publ_section_title
;
 Indium(III), antimony(III) and bismuth(III) dihalide complexes with
 tridentate, anionic thio- and selenosemicarbazonato ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3754
_journal_page_last               3758
_journal_paper_doi               10.1039/c0dt01693d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C10 H13 Cl2 N4 S Sb'
_chemical_formula_sum            'C10 H13 Cl2 N4 S Sb'
_chemical_formula_weight         413.95
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.786(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3795(12)
_cell_length_b                   15.2295(17)
_cell_length_c                   11.4394(18)
_cell_measurement_reflns_used    1121
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.1548
_cell_measurement_theta_min      3.1687
_cell_volume                     1452.4(4)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
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_computing_molecular_graphics
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OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
A short history of SHELX (Sheldrick, 2007)/Bruker
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details
;
1 omega 1.00 41.00 1.0000 110.0000
omega____ theta____ kappa____ phi______ frames
- 18.0026 77.0000 -90.0000 40

2 omega -90.00 -1.00 1.0000 110.0000
omega____ theta____ kappa____ phi______ frames
- -19.7214 -37.0000 -60.0000 89

3 omega -91.00 4.00 1.0000 110.0000
omega____ theta____ kappa____ phi______ frames
- -19.7214 -37.0000 -150.0000 95
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0654402789
_diffrn_orient_matrix_UB_12      -0.0058482571
_diffrn_orient_matrix_UB_13      0.0339982446
_diffrn_orient_matrix_UB_21      -0.0542154392
_diffrn_orient_matrix_UB_22      0.0078841129
_diffrn_orient_matrix_UB_23      -0.0505660666
_diffrn_orient_matrix_UB_31      -0.0009852063
_diffrn_orient_matrix_UB_32      -0.0455050421
_diffrn_orient_matrix_UB_33      -0.0131813186
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1813
_diffrn_reflns_av_sigmaI/netI    0.3835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5999
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.35297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.697
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         3342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.730
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                1157
_reflns_number_total             3342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01693d.txt
_cod_data_source_block           FMSBS_2
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1452.4(3)
_cod_database_code               7015512