(Morpholine-1-dithiocarboxylato-κ^2^<i>S</i>,<i>S</i>')bis(piperidine-1-dithiocarboxylato-κ^2^<i>S</i>,<i>S</i>')bismuth(III)
Feng Li; Han-Dong Yin; Jun Zhai; Da-Qi Wang; Acta Crystallographica Section E 62 (2006) m1083–m1085; doi:10.1107/S1600536806013626

data_2208888
_publ_section_title
(Morpholine-1-dithiocarboxylato-\k^2^<i>S</i>,<i>S</i>')bis(piperidine-1-dithiocarboxylato-\k^2^<i>S</i>,<i>S</i>')bismuth(III)
_journal_coeditor_code           HB2024
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1083
_journal_page_last               m1085
_journal_paper_doi               10.1107/S1600536806013626
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Bi (C5 H8 N O S2) (C6 H10 N S2)2]'
_chemical_formula_moiety         'C17 H28 Bi N3 O S6'
_chemical_formula_sum            'C17 H28 Bi N3 O S6'
_chemical_formula_weight         691.76
_chemical_name_systematic
;
(Morpholine-1-dithiocarboxylato-\k^2^S,S')bis(piperidine-1-
dithiocarboxylato-\k^2^S,S')bismuth(III)
;
_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'
_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                 94.785(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.169(4)
_cell_length_b                   20.089(6)
_cell_length_c                   9.319(3)
_cell_measurement_reflns_used    4590
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.42
_cell_volume                     2456.8(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12666
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.700
_exptl_absorpt_correction_T_max  0.186
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.3861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3309
_reflns_number_total             4325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2024.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_cell_volume        2456.9(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208888
_cod_database_fobs_code          2208888