A three-dimensional framework in 2,2'-biimidazolium bis(2,2'-biimidazole-κ^2^<i>N</i>,<i>N</i>')bis(biphenyl-2,4'-dicarboxylato-κ<i>O</i>)manganese(II) hexahydrate
Wang, Zi-Liang; Wei, Lin-heng; Li, Ming-Xue; Acta Crystallographica Section C 66 (2010) m387–m390; doi:10.1107/S0108270110046743

data_2017884
_publ_section_title
;
 A three-dimensional framework in 2,2'-biimidazolium
 bis(2,2'-biimidazole-\k^2^<i>N</i>,<i>N</i>')bis(biphenyl-2,4'-dicarboxylato-\k<i>O</i>)manganese(II)
 hexahydrate
;
_journal_coeditor_code           FG3201
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m387
_journal_page_last               m390
_journal_paper_doi               10.1107/S0108270110046743
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C6 H8 N4) [Mn (C14 H8 O4)2 (C6 H6 N4)2], 6H2 O'
_chemical_formula_moiety         'C6 H8 N4 2+, C40 H28 Mn N8 O8 2-, 6(H2 O)'
_chemical_formula_sum            'C46 H48 Mn N12 O14'
_chemical_formula_weight         1047.90
_chemical_name_systematic
;
2,2'-biimidazolium
bis(2,2'-biimidazole-\k^2^<i>N</i>,<i>N</i>')bis(biphenyl-
2,4'-dicarboxylato-\k<i>O</i>)manganese(II) hexahydrate
;
_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           SHELXL-97
_cell_angle_alpha                81.310(2)
_cell_angle_beta                 76.2690(10)
_cell_angle_gamma                85.7930(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2780(10)
_cell_length_b                   11.977(2)
_cell_length_c                   14.2680(10)
_cell_measurement_reflns_used    3188
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.88
_cell_volume                     1193.4(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8661
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             545
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4629
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.1622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3821
_reflns_number_total             4629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3201.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2017884
_cod_database_fobs_code          2017884