Polymeric diaquatetra-μ-thiocyanato-manganese(II)mercury(II) bis(<i>N</i>,<i>N</i>-dimethylacetamide) solvate
Wang, Xin Qiang; Yu, Wen Tao; Xu, Dong; Lu, Meng Kai; Yuan, Duo Rong; Liu, Jiu Rong; Lu, Guang Tian; Acta Crystallographica Section C 56 (2000) 1305–1307; doi:10.1107/S010827010001043X

data_2011507
_publ_section_title
;
 Polymeric diaquatetra-\m-thiocyanato-manganese(II)mercury(II)
 bis(<i>N</i>,<i>N</i>-dimethylacetamide) solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1305
_journal_page_last               1307
_journal_paper_doi               10.1107/S010827010001043X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[MnHg(SCN)4 (H2 O)2 ].2C4 H9 NO'
_chemical_formula_moiety         'C12 H22 Hg Mn N6 O4 S4'
_chemical_formula_sum            'C12 H22 Hg Mn N6 O4 S4'
_chemical_formula_weight         698.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_audit_creation_method           'Bruker SHELXTL(Bruker,1997) '
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2436(6)
_cell_length_b                   12.2436(6)
_cell_length_c                   8.0708(6)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.433
_cell_measurement_theta_min      5.053
_cell_volume                     1209.86(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 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 .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \q/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  .0268
_diffrn_reflns_av_sigmaI/netI    .0465
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2684
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.232
_exptl_absorpt_correction_T_max  .164
_exptl_absorpt_correction_T_min  .094
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   'XSCANS (Bruker, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tetragonal
_exptl_crystal_F_000             674
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .777
_refine_diff_density_min         -.713
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   .04(2)
_refine_ls_extinction_coef       .0093(4)
_refine_ls_extinction_method     'SHELXTL (Bruker,  1997)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          .0542
_refine_ls_R_factor_gt           .0328
_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^)+(0.0296P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0758
_reflns_number_gt                1859
_reflns_number_total             2484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1102.cif
_cod_data_source_block           MMTWD
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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               2011507
_cod_database_fobs_code          2011507