Bis(μ-cantharidinato)bis[(1,10-phenanthroline)manganese(II)] hexahydrate
Guo-Ding Sheng; Liang Shen; Yin-Zhi Jin; Juan Mei; Acta Crystallographica Section E 63 (2007) m241–m243; doi:10.1107/S1600536806053566

data_2211711
_publ_section_title
;
 Bis(\m-cantharidinato)bis[(1,10-phenanthroline)manganese(II)]
 hexahydrate
;
_journal_coeditor_code           AT2187
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m241
_journal_page_last               m243
_journal_paper_doi               10.1107/S1600536806053566
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn2 (C10 H12 O5)2 (C12 H8 N2)2], 6H2 O'
_chemical_formula_moiety         'C44 H40 Mn2 N4 O10, 6(H2 O)'
_chemical_formula_sum            'C44 H52 Mn2 N4 O16'
_chemical_formula_weight         1002.79
_chemical_name_common
;
Bis(\m-cantharidinato)bis[(1,10-phenanthroline)manganese(II)] hexahydrate
;
_chemical_name_systematic
;
bis(\m-2,3-dimethyl-7-oxobicyclo[2.2.1]heptane-2,3-
dicarboxylato)bis[(1,10-phenanthroline)manganese(II)] hexahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.812(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.806(5)
_cell_length_b                   20.600(5)
_cell_length_c                   11.982(3)
_cell_measurement_reflns_used    17413
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4395(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO  (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_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  0.029
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21189
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2088.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5033
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0003Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                3904
_reflns_number_total             5033
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            at2187.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211711
_cod_database_fobs_code          2211711