Poly[bis[μ-1,4-bis(1<i>H</i>-imidazol-5-yl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]diformatomanganese(II)]
Chen, Shui-Sheng; Yang, Sen-Lin; Zhang, Shu-Ping; Lu, Zi-Qiang; Acta Crystallographica Section E 66 (2010) m1501–m1502; doi:10.1107/S1600536810044053

data_2228251
_publ_section_title
;
 Poly[bis[\m-1,4-bis(1<i>H</i>-imidazol-5-yl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]diformatomanganese(II)]
;
_journal_coeditor_code           BX2313
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1501
_journal_page_last               m1502
_journal_paper_doi               10.1107/S1600536810044053
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C H O2)2 (C24 H20 N8)2]'
_chemical_formula_moiety         'C26 H22 Mn N8 O4'
_chemical_formula_sum            'C26 H22 Mn N8 O4'
_chemical_formula_weight         565.46
_chemical_name_systematic
;
Poly[bis[\m-1,4-bis(1<i>H</i>-imidazol-5-yl)benzene-
\k^2^<i>N</i>^3^:<i>N</i>^3'^]diformatomanganese(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.704(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3240(8)
_cell_length_b                   12.1313(13)
_cell_length_c                   14.1802(15)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.226
_cell_volume                     1238.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6495
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0581P)^2^+0.2300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                2196
_reflns_number_total             2420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2313.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228251
_cod_database_fobs_code          2228251