Crystal structure of bis(2,2'-bipyridyl)-hexa[m-2-(4'-chlorobenzoyl)benzoato-k2O:O')trimanganese(II), Mn3(C10H8N2)2(C14H8O3Cl)6
Xiu-Mei Li; Bo Liu; Qing-Wei Wang; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 158–; doi:

data_8103355
_publ_section_title
;
 Crystal structure of
 bis(2,2'-bipyridyl)-hexa[m-2-(4'-chlorobenzoyl)benzoato-k2O:O')trimanganese(II),
 Mn3(C10H8N2)2(C14H8O3Cl)6
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              158
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         'C104 H64 Cl6 Mn3 N4 O18'
_chemical_formula_sum            'C104 H64 Cl6 Mn3 N4 O18'
_chemical_formula_weight         2035.11
_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                86.552(4)
_cell_angle_beta                 69.715(3)
_cell_angle_gamma                73.444(4)
_cell_formula_units_Z            1
_cell_length_a                   12.331(3)
_cell_length_b                   14.065(3)
_cell_length_c                   14.803(3)
_cell_measurement_reflns_used    8900
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      1.47
_cell_volume                     2306.2(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12703
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1037
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0476P)^2^+0.1552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                6108
_reflns_number_total             8940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3708.cff
_cod_data_source_block           2
_cod_original_cell_volume        2306.2(10)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103355