Tris(2-methylquinoline-8-selenolato-κ^2^<i>N</i>,<i>Se</i>)antimony(III)
Silina, Elga; Belyakov, Sergey; Ashaks, Janis; Pecha, Lucija; Zaruma, Daina; Acta Crystallographica Section C 63 (2007) m62–m64; doi:10.1107/S0108270106053285

data_2015796
_publ_section_title
;
 Tris(2-methylquinoline-8-selenolato-\k^2^<i>N</i>,<i>Se</i>)antimony(III)
;
_journal_coeditor_code           GG3054
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m62
_journal_page_last               m64
_journal_paper_doi               10.1107/S0108270106053285
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sb (C10 H8 N Se)3]'
_chemical_formula_moiety         'C30 H24 N3 Sb Se3'
_chemical_formula_sum            'C30 H24 N3 Sb Se3'
_chemical_formula_weight         785.16
_chemical_name_systematic
;
Tris(2-methylquinoline-8-selenolato-\k^2^N,Se)antimony(III)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.0625(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.0004(7)
_cell_length_b                   8.86720(10)
_cell_length_c                   16.9706(4)
_cell_measurement_reflns_used    16654
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     5617.17(18)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'Please provide missing details'
_computing_publication_material  'MAXUS (Mackay <i>et al.</i>,  1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens <i>et al.</i>,  1996)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24753
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    4.895
_exptl_absorpt_correction_T_max  0.7257
_exptl_absorpt_correction_T_min  0.2869
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[Gaussian integration based on 12 indexed crystal faces (NUMABS;
Coppens, 1970)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0913P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                5183
_reflns_number_total             8183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3054.cif
_cod_data_source_block           I
_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 

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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015796
_cod_database_fobs_code          2015796