Poly[bis[[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol-κ^2^<i>N</i>^7^,<i>N</i>^8^]manganese(II)]-di-μ~3~-benzene-1,3-dicarboxylato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>''']
Guang-Bo Che; Acta Crystallographica Section E 62 (2006) m1686–m1688; doi:10.1107/S160053680602424X

data_2209677
_publ_section_title
Poly[bis[[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol-\k^2^<i>N</i>^7^,<i>N</i>^8^]manganese(II)]-di-\m~3~-benzene-1,3-dicarboxylato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>''']
_journal_coeditor_code           TK2053
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1686
_journal_page_last               m1688
_journal_paper_doi               10.1107/S160053680602424X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn2 (C8 H4 O4)2 (C19 H12 N4 O)2]'
_chemical_formula_moiety         'C27 H16 Mn N4 O5'
_chemical_formula_sum            'C27 H16 Mn N4 O5'
_chemical_formula_weight         531.38
_chemical_name_systematic
;
Poly[bis[[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol-
\k^2^N^7^,N^8^]manganese(II)]-di-\m~3~-benzene-1,3-dicarboxylato-
\k^4^O:O':O'',O''']
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 109.78(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.318(3)
_cell_length_b                   16.453(3)
_cell_length_c                   18.660(4)
_cell_measurement_reflns_used    11871
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4425.4(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_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         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.113
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21264
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_gt           0.063
_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^)+(0.0546P)^2^+3.4614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.144
_reflns_number_gt                2882
_reflns_number_total             5038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2053.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209677
_cod_database_fobs_code          2209677