Poly[tris(μ-benzene-1,4-dicarboxylato)bis(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)trimanganese(II)]
Zhang, Wen-Zhi; Xu, Qun; Acta Crystallographica Section E 64 (2008) m995–; doi:10.1107/S1600536808019752

data_2218973
_publ_section_title
Poly[tris(\m-benzene-1,4-dicarboxylato)bis(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)trimanganese(II)]
_journal_coeditor_code           DN2359
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m995
_journal_paper_doi               10.1107/S1600536808019752
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn3 (C8 H4 O4)3 (C14 H8 N4)2]'
_chemical_formula_moiety         'C52 H28 Mn3 N8 O12'
_chemical_formula_sum            'C52 H28 Mn3 N8 O12'
_chemical_formula_weight         1121.64
_chemical_name_systematic
;
Poly[tris(\m-benzene-1,4-dicarboxylato)bis(dipyrido[3,2-a:2',3'-\
c]phenazine)trimanganese(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.04(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.323(3)
_cell_length_b                   10.949(2)
_cell_length_c                   16.315(3)
_cell_measurement_reflns_used    14328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     2379.9(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21939
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0202P)^2^+2.6391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                3840
_reflns_number_total             5424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2359.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218973
_cod_database_fobs_code          2218973