Diaquabis(hexamethylenetetramine-<i>N</i>)bis(isothiocyanato)manganese(II) tetraaquabis(isothiocyanato)manganese(II) dihydrate
Liu, Qi; Li, Baolong; Sun, Xiaoqiang; Xu, Zheng; Yu, Kaibei; Acta Crystallographica Section E 57 (2001) m151–m153; doi:10.1107/S1600536801004068

data_2200231
_publ_section_title
;
 Diaquabis(hexamethylenetetramine-<i>N</i>)bis(isothiocyanato)manganese(II)
 tetraaquabis(isothiocyanato)manganese(II) dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m151
_journal_page_last               m153
_journal_paper_doi               10.1107/S1600536801004068
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Mn (N C S)2 (C6 H12 N4)2 (H2 O)2], [Mn (N C S)2 (H2 O)4], 2H2O'
_chemical_formula_moiety         'C14 H28 N10 Mn1 O2 S2, C2 H8 N2 S2 O4, 2H2 O1'
_chemical_formula_sum            'C16 H40 Mn2 N12 O8 S4'
_chemical_formula_weight         766.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.340(10)
_cell_angle_beta                 96.830(10)
_cell_angle_gamma                115.160(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9690(10)
_cell_length_b                   9.1110(10)
_cell_length_c                   13.076(2)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      17.22
_cell_measurement_theta_min      2.75
_cell_volume                     844.8(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0099
_diffrn_reflns_av_sigmaI/netI    .0187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3694
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        3.54
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  .653
_exptl_absorpt_correction_T_min  .615
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .40
_refine_diff_density_max         .33
_refine_diff_density_min         -.27
_refine_ls_extinction_coef       .0364(17)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          .0293
_refine_ls_R_factor_gt           .0236
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.1263P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0622
_reflns_number_gt                2853
_reflns_number_total             3316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6000.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        844.76(19)
_cod_database_code               2200231
_cod_database_fobs_code          2200231