Polymeric bis(<i>N</i>,<i>N</i>-dimethylacetamide)tetrakis(thiocyanato)cadmium(II)mercury(II)
Wang, Xin Qiang; Yu, Wen Tao; Xu, Dong; Lu, Meng Kai; Yuan, Duo Rong; Lu, Guang Tian; Acta Crystallographica Section C 58 (2002) m341–m343; doi:10.1107/S0108270102005942

data_2012745
_publ_section_title
;Polymeric
 bis(<i>N</i>,<i>N</i>-dimethylacetamide)tetrakis(thiocyanato)cadmium(II)mercury(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m341
_journal_page_last               m343
_journal_paper_doi               10.1107/S0108270102005942
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cd Hg (C N S)4 (C4 H9 N O)2]2'
_chemical_formula_sum            'C24 H36 Cd2 Hg2 N12 O4 S8'
_chemical_formula_weight         1439.11
_chemical_name_systematic
;Polymeric
 bis(N,N-dimethylacetamide)tetrakis(thiocyanato)cadmium(II)mercury(II)
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 91.27(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.829(3)
_cell_length_b                   16.1465(19)
_cell_length_c                   19.282(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.25
_cell_measurement_theta_min      5.11
_cell_volume                     4615.7(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \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  0.032
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.945
_exptl_absorpt_correction_T_max  0.204
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     453
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4454
_reflns_number_total             8130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1215.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4615.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012745
_cod_database_fobs_code          2012745