Poly[(μ~4~-biphenyl-3,3'-dicarboxylato)bis[μ~2~-1,1'-(butane-1,4-diyl)diimidazole](μ~2~-oxalato)dimanganese(II)]
Zhu, Bao-Yong; Acta Crystallographica Section E 66 (2010) m1214–; doi:10.1107/S1600536810035269

data_2227597
_publ_section_title
;
 Poly[(\m~4~-biphenyl-3,3'-dicarboxylato)bis[\m~2~-1,1'-(butane-1,4-diyl)diimidazole](\m~2~-oxalato)dimanganese(II)]
;
_journal_coeditor_code           HG2706
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1214
_journal_paper_doi               10.1107/S1600536810035269
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn2 (C14 H8 O4) (C2 O4) (C10 H14 N4)2]'
_chemical_formula_moiety         'C36 H36 Mn2 N8 O8'
_chemical_formula_sum            'C36 H36 Mn2 N8 O8'
_chemical_formula_weight         818.60
_chemical_name_systematic
;
Poly[(\m~4~-biphenyl-3,3'-dicarboxylato)bis[\m~2~-1,1'-(butane-1,4-
diyl)diimidazole](\m~2~-oxalato)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
_cell_angle_alpha                104.397(2)
_cell_angle_beta                 99.707(2)
_cell_angle_gamma                114.265(5)
_cell_formula_units_Z            1
_cell_length_a                   9.532(8)
_cell_length_b                   9.881(8)
_cell_length_c                   11.051(9)
_cell_measurement_reflns_used    1712
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.46
_cell_volume                     874.8(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL(Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4577
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.9018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0337P)^2^+0.7805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                2495
_reflns_number_total             3063
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2706.cif
_cod_data_source_block           I
_cod_database_code               2227597
_cod_database_fobs_code          2227597