Crystal structure of bis(μ-2-benzoylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')manganese(II)] bis(perchlorate)
Kani, Ibrahim; Acta Crystallographica Section E 71 (2015) m265–m266; doi:10.1107/S2056989015023671

data_2241498
_publ_contact_author             'Ibrahim Kani'
_publ_section_title
;
 Crystal structure of
 bis(\m-2-benzoylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)]
 bis(perchlorate)
;
_journal_coeditor_code           BG2577
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m265
_journal_page_last               m266
_journal_paper_doi               10.1107/S2056989015023671
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn2 (C14 H9 O3)2 (C10 H8 N2)4] (Cl O4)2 '
_chemical_formula_moiety         'C68 H50 Mn2 N8 O6 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C68 H50 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1383.94
_chemical_name_systematic
'Bis(\m-2-benzoylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)] bis(perchlorate)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.321(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.348(4)
_cell_length_b                   17.136(5)
_cell_length_c                   14.499(4)
_cell_measurement_reflns_used    8617
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.49
_cell_volume                     3089.4(16)
_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, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39502
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.9346
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+1.2301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                5603
_reflns_number_total             7799
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2577sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3089.3(16)
_cod_database_code               2241498
_cod_database_fobs_code          2241498