Poly[[[tri(urea-κ<i>O</i>)manganese(II)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>-mercury(II)]-tri-μ-tetrathiocyanato]
Wang, Xin Qiang; Yu, Wen Tao; Xu, Dong; Lu, Meng Kai; Yuan, Duo Rong; Acta Crystallographica Section C 58 (2002) m36–m38; doi:10.1107/S010827010101719X

data_2012445
_publ_section_title
Poly[[[tri(urea-\k<i>O</i>)manganese(II)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>-mercury(II)]-tri-\m-tetrathiocyanato]
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m36
_journal_page_last               m38
_journal_paper_doi               10.1107/S010827010101719X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C7 H12 Hg Mn N10 O3 S4'
_chemical_formula_sum            'C7 H12 Hg Mn N10 O3 S4'
_chemical_formula_weight         668.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                80.185(6)
_cell_angle_beta                 82.009(7)
_cell_angle_gamma                75.147(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5210(7)
_cell_length_b                   10.6669(9)
_cell_length_c                   13.3202(9)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.494
_cell_measurement_theta_min      4.715
_cell_volume                     1012.69(15)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       '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  .0173
_diffrn_reflns_av_sigmaI/netI    .0315
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.636
_exptl_absorpt_correction_T_max  .179
_exptl_absorpt_correction_T_min  .125
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XSCANS (Bruker,1996)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             634
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .20
_refine_diff_density_max         .843
_refine_diff_density_min         -.811
_refine_ls_extinction_coef       .0064(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.038
_refine_ls_R_factor_all          .0321
_refine_ls_R_factor_gt           .0274
_refine_ls_shift/su_max          -.002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+2.0461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0696
_refine_ls_wR_factor_ref         .0646
_reflns_number_gt                3229
_reflns_number_total             3561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1045.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1012.69(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012445