Bis(3-carboxy-5-nitrobenzoato)bis[2-(pyridin-4-yl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]manganese(II)
Xu, Hong-Bin; Ma, Shuai; He, Yu; Acta Crystallographica Section E 67 (2011) m326–; doi:10.1107/S1600536811004569

data_2229398
_publ_section_title
;
 Bis(3-carboxy-5-nitrobenzoato)bis[2-(pyridin-4-yl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]manganese(II)
;
_journal_coeditor_code           HB5800
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m326
_journal_paper_doi               10.1107/S1600536811004569
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C8 H4 N O6)2 (C18 H11 N5)2]'
_chemical_formula_moiety         'C52 H30 Mn N12 O12'
_chemical_formula_sum            'C52 H30 Mn N12 O12'
_chemical_formula_weight         1069.82
_chemical_name_systematic
;
Bis(3-carboxy-5-nitrobenzoato)bis[2-(pyridin-4-yl)-1<i>H</i>-\
imidazo[4,5-<i>f</i>][1,10]phenanthroline]manganese(II)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.767(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.791(3)
_cell_length_b                   8.2215(12)
_cell_length_c                   27.270(4)
_cell_measurement_reflns_used    8037
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.50
_cell_volume                     4537.2(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \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  0.1051
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         8037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0333P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3602
_reflns_number_total             8037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5800.cif
_cod_data_source_block           I
_cod_original_cell_volume        4537.2(12)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2229398
_cod_database_fobs_code          2229398