Bis[tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)] dodecatungstogermanate dihydrate
Zhou, Da-Peng; Guo, Gui-Ling; Acta Crystallographica Section E 63 (2007) m1122–m1124; doi:10.1107/S1600536807012196

data_2212768
_publ_section_title
;
 Bis[tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)]
 dodecatungstogermanate dihydrate
;
_journal_coeditor_code           BH2076
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1122
_journal_page_last               m1124
_journal_paper_doi               10.1107/S1600536807012196
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C12 H8 N2)3]2 [Ge W12 O40] , 2H2 O'
_chemical_formula_moiety         '2C36 H24 Mn N6 2+ , Ge O40 W12 4- , 2H2 O'
_chemical_formula_sum            'C72 H52 Ge Mn2 N12 O42 W12'
_chemical_formula_weight         4145.93
_chemical_name_systematic
;
Bis[tris(1,10-phenanthroline-\k^2^N,N')manganese(II)] dodecatungstogermanate
dihydrate
;
_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           SHELXL97
_cell_angle_alpha                104.642(2)
_cell_angle_beta                 109.2560(10)
_cell_angle_gamma                93.877(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4210(15)
_cell_length_b                   13.8640(16)
_cell_length_c                   14.4979(17)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2249.0(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11641
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.966
_exptl_absorpt_correction_T_max  0.091
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    3.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1874
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.166
_refine_diff_density_min         -2.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0545P)^2^+86.3193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                5537
_reflns_number_total             7765
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2076.cif
_cod_data_source_block           I
_cod_database_code               2212768
_cod_database_fobs_code          2212768