Poly[[bis(dimethyl sulfoxide-κ<i>O</i>)tris(thiocyanato-κ<i>N</i>)manganese(II)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>-mercury(II)]
Wang, Xin Qiang; Yu, Wen Tao; Xu, Dong; Lu, Meng Kai; Yuan, Duo Rong; Acta Crystallographica Section C 56 (2000) 418–420; doi:10.1107/S0108270199016765

data_2010879
_publ_section_title
;Poly[[bis(dimethyl
 sulfoxide-\k<i>O</i>)tris(thiocyanato-\k<i>N</i>)manganese(II)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>-mercury(II)]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              418
_journal_page_last               420
_journal_paper_doi               10.1107/S0108270199016765
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn Hg (S C N)4 (C2 H6 S O)2]n'
_chemical_formula_moiety         'C8 H12 Hg Mn N4 O2 S6'
_chemical_formula_sum            'C8 H12 Hg Mn N4 O2 S6'
_chemical_formula_weight         644.11
_chemical_name_systematic
;
Poly[[bis(dimethyl sulfoxide-\kO)tris(thiocyanato-\kN)manganese(II)]-\m-
thiocyanato-\k^2^N:S-mercury(II)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4937(6)
_cell_length_b                   8.5226(4)
_cell_length_c                   27.884(4)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.96
_cell_measurement_theta_min      5.73
_cell_volume                     2018.5(3)
_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 .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_av_sigmaI/netI    .047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3460
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.849
_exptl_absorpt_correction_T_max  .165
_exptl_absorpt_correction_T_min  .119
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orthorhombic
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .20
_refine_diff_density_max         .964
_refine_diff_density_min         -1.402
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .004(12)
_refine_ls_extinction_coef       .0045(2)
_refine_ls_extinction_method     'SHELXTL (Bruker, 1997)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          .070
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0513P)^2^+2.4486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .112
_reflns_number_gt                2310
_reflns_number_total             3231
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            sk1349.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2010879
_cod_database_fobs_code          2010879