Manganese mercury thiocyanate (MMTC) glycol monomethyl ether
Wang, Xin-Qiang; Yu, Wen-Tao; Xu, Dong; Lu, Meng-Kai; Yuan, Duo-Rong; Lu, Guang-Tian; Acta Crystallographica Section C 56 (2000) 647–648; doi:10.1107/S0108270100003188

data_2011004
_publ_section_title
;
 Manganese mercury thiocyanate (MMTC) glycol monomethyl ether
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              647
_journal_page_last               648
_journal_paper_doi               10.1107/S0108270100003188
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '[MnHg(NCS)4 (C3 H8 O2 )]'
_chemical_formula_sum            'C7 H8 Hg Mn N4 O2 S4'
_chemical_formula_weight         563.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 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                   16.2046(16)
_cell_length_b                   7.2974(5)
_cell_length_c                   13.5090(14)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.833
_cell_measurement_theta_min      4.821
_cell_volume                     1597.5(3)
_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 .994
_diffrn_measured_fraction_theta_max .994
_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  .0473
_diffrn_reflns_av_sigmaI/netI    .0419
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2634
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.912
_exptl_absorpt_correction_T_max  .140
_exptl_absorpt_correction_T_min  .076
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         1.918
_refine_diff_density_min         -.948
_refine_ls_abs_structure_Flack   .00
_refine_ls_extinction_coef       .0044(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0518
_refine_ls_R_factor_gt           .0395
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1005
_reflns_number_gt                1779
_reflns_number_total             2149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               2011004