Poly[bis(μ~3~-5-nitroisophthalato)bis(1,10-phenanthroline)dimanganese(II)]
Wang, Hai-Dong; Li, Min-Min; He, Hong-Yin; Jiang, Fu-Bin; Acta Crystallographica Section E 65 (2009) m416–; doi:10.1107/S1600536809009052

data_2221541
_publ_section_title
;
 Poly[bis(\m~3~-5-nitroisophthalato)bis(1,10-phenanthroline)dimanganese(II)]
;
_journal_coeditor_code           WM2223
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m416
_journal_paper_doi               10.1107/S1600536809009052
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn2 (C8 H3 N O6)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C40 H22 Mn2 N6 O12'
_chemical_formula_sum            'C40 H22 Mn2 N6 O12'
_chemical_formula_weight         888.52
_chemical_name_systematic
;
Poly[bis(\m~3~-5-nitroisophthalato)bis(1,10-phenanthroline)dimanganese(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           SHELXL97
_cell_angle_alpha                104.0520(10)
_cell_angle_beta                 102.6330(10)
_cell_angle_gamma                110.4600(10)
_cell_formula_units_Z            2
_cell_length_a                   10.06020(10)
_cell_length_b                   14.3435(2)
_cell_length_c                   14.6637(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.3
_cell_volume                     1812.70(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_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 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19255
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0319P)^2^+1.1304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                5771
_reflns_number_total             6733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2223.cif
_cod_data_source_block           I
_cod_original_cell_volume        1812.69(4)
_cod_database_code               2221541
_cod_database_fobs_code          2221541