Poly[[diaquahexa-μ-cyanido-dicyanido-di-μ-pyrimidine-dimanganese(II)molybdate(IV)] trihydrate]
Kosaka, Wataru; Hashimoto, Kazuhito; Ohkoshi, Shin-ichi; Acta Crystallographica Section E 63 (2007) m1220–m1222; doi:10.1107/S1600536807012263

data_2213480
_publ_section_title
;Poly[[diaquahexa-\m-cyanido-dicyanido-di-\m-pyrimidine-dimanganese(II)molybdate(IV)]
 trihydrate]
;
_journal_coeditor_code           NC2028
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1220
_journal_page_last               m1222
_journal_paper_doi               10.1107/S1600536807012263
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn2 Mo1 (C N)8 (C4 H4 N2)2 (H2 O)2] , 3H2 O'
_chemical_formula_moiety         'C16 H12 Mn2 Mo N12 O2 , 3H2 O'
_chemical_formula_sum            'C16 H18 Mn2 Mo N12 O5'
_chemical_formula_weight         664.21
_chemical_name_systematic
;
Poly[[diaquahexa-\m-cyanido-dicyanido-di-\m-pyrimidine-
dimanganese(II)molybdate(IV)] trihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.7670(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.0160(6)
_cell_length_b                   12.8648(4)
_cell_length_c                   15.1056(6)
_cell_measurement_reflns_used    21390
_cell_measurement_temperature    90.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2511.79(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2006)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and VESTA (Momma & Izumi, 2006)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24053
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1320.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.93
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4944
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.001Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                4944
_reflns_number_total             5745
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            nc2028.cif
_cod_data_source_block           I
_cod_original_cell_volume        2511.77(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213480
_cod_database_fobs_code          2213480