Poly[di-μ-<i>cis</i>-cyclohexane-1,4-dicarboxylato-μ-<i>trans</i>-cyclohexane-1,4-dicarboxylato-bis[dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine]trimanganese(II)]
Zhang, Wen-Zhi; Yuan, Xiao-Huan; Acta Crystallographica Section E 64 (2008) m781–m782; doi:10.1107/S1600536808012737

data_2218327
_publ_section_title
Poly[di-\m-<i>cis</i>-cyclohexane-1,4-dicarboxylato-\m-<i>trans</i>-cyclohexane-1,4-dicarboxylato-bis[dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine]trimanganese(II)]
_journal_coeditor_code           BT2704
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m781
_journal_page_last               m782
_journal_paper_doi               10.1107/S1600536808012737
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn3 (C8 H10 O4)3 (C18 H10 N4)2]'
_chemical_formula_moiety         'C60 H50 Mn3 N8 O12'
_chemical_formula_sum            'C60 H50 Mn3 N8 O12'
_chemical_formula_weight         1239.90
_chemical_name_systematic
;
Poly[di-\m-cis-cyclohexane-1,4-dicarboxylato-\m-trans-cyclohexane-1,4-
dicarboxylato-bis[dipyrido[3,2-a:2',3'-c]phenazine]trimanganese(II)]
;
_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           SHELXL-97
_cell_angle_alpha                77.34(3)
_cell_angle_beta                 81.99(3)
_cell_angle_gamma                82.67(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5730(17)
_cell_length_b                   10.614(2)
_cell_length_c                   14.846(3)
_cell_measurement_reflns_used    8527
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     1298.6(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.979
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             637
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.744
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0908P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                3707
_reflns_number_total             5830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2704.cif
_cod_data_source_block           I
_cod_original_cell_volume        1298.6(4)
_cod_database_code               2218327
_cod_database_fobs_code          2218327