Poly[[μ-aqua-tetra-μ-thiocyanato-cadmium(II)mercury(II)] sulfolane solvate]
Wang, Xin-Qiang; Yu, Wen-Tao; Hou, Xian-Qin; Xu, Dong; Geng, Yan-Ling; Acta Crystallographica Section E 62 (2006) m2333–m2335; doi:10.1107/S1600536806033927

data_2210396
_publ_section_title
;
 Poly[[\m-aqua-tetra-\m-thiocyanato-cadmium(II)mercury(II)] sulfolane
 solvate]
;
_journal_coeditor_code           TK2074
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2333
_journal_page_last               m2335
_journal_paper_doi               10.1107/S1600536806033927
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd Hg (N C S)4 (H2 O)], C4 H8 O2 S'
_chemical_formula_moiety         'C4 H2 Cd Hg N4 O S4, C4 H8 O2 S'
_chemical_formula_sum            'C8 H10 Cd Hg N4 O3 S5'
_chemical_formula_weight         683.49
_chemical_name_systematic
;
Poly[[\m-aquatetra-\m-thiocyanato-cadmium(II)mercury(II)] sulfolane solvate]
;
_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
_cell_angle_beta                 92.457(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7219(7)
_cell_length_b                   17.3525(19)
_cell_length_c                   12.2719(14)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.8
_cell_volume                     1855.6(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4929
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.984
_exptl_absorpt_correction_T_max  0.449
_exptl_absorpt_correction_T_min  0.296
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker,1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.09
_refine_ls_extinction_coef       0.00413(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.2895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                2711
_reflns_number_total             3843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2074.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      'P 21/n'
_cod_database_code               2210396
_cod_database_fobs_code          2210396