A one-dimensional chain structure based on unusual tetranuclear manganese(II) clusters
Che, Guang-Bo; Wang, Jian; Liu, Chun-Bo; Li, Xiu-Ying; Liu, Bo; Acta Crystallographica Section C 64 (2008) m362–m364; doi:10.1107/S0108270108031272

data_2016845
_publ_section_title
;
 A one-dimensional chain structure based on unusual tetranuclear
 manganese(II) clusters
;
_journal_coeditor_code           SK3265
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m362
_journal_page_last               m364
_journal_paper_doi               10.1107/S0108270108031272
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn2 (C14 H8 O4)2 (C18 H10 N4)]'
_chemical_formula_moiety         'C46 H26 Mn2 N4 O8'
_chemical_formula_sum            'C46 H26 Mn2 N4 O8'
_chemical_formula_weight         872.59
_chemical_name_systematic
;
poly[(\m~4~-biphenyl-2,2'-dicarboxylato)(dipyrido[3,2-a:2',3'-
c]phenazine)manganese(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                62.13(3)
_cell_angle_beta                 70.55(2)
_cell_angle_gamma                82.24(3)
_cell_formula_units_Z            2
_cell_length_a                   11.993(2)
_cell_length_b                   13.516(3)
_cell_length_c                   14.196(3)
_cell_measurement_reflns_used    12518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1917.6(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                5367
_reflns_number_total             8667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3265.cif
_cod_data_source_block           I
_cod_database_code               2016845
_cod_database_fobs_code          2016845