Two New Mixed-Valence Manganese Complexes of Formula [Mn4O2(X-benzoato)7(bpy)2] (X = 2-Cl, 2-Br) and the Crystal Structure of the 2-Cl Complex: Ground-State Spin Variability in the [Mn4O2]7+ Complexes
Belen Albela; Mohamed Salah El Fallah; Joan Ribas; Kirsten Folting; George Christou; David N. Hendrickson; Inorganic Chemistry 40 (2001) 1037–1044; doi:10.1021/ic0010555

data_4319323
_publ_section_title
;
 Two New Mixed-Valence Manganese Complexes of Formula
 [Mn4O2(X-benzoato)7(bpy)2] (X = 2-Cl, 2-Br) and the Crystal Structure of
 the 2-Cl Complex: Ground-State Spin Variability in the [Mn4O2]7+
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1037
_journal_page_last               1044
_journal_paper_doi               10.1021/ic0010555
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'Mn4O2(O2CC6H4Cl)7(C10H8N2)2; 2CH2Cl2'
_chemical_formula_sum            'C72 H50 Cl13 Mn4 N4 O16'
_chemical_formula_weight         1907.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.0 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 107.354(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.849(8)
_cell_length_b                   13.908(5)
_cell_length_c                   30.722(10)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    103
_cell_measurement_theta_max      15.02
_cell_measurement_theta_min      11.77
_cell_volume                     8095(5)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean n/a
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19895
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.1037
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            brown/black
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3836
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         2.0
_refine_diff_density_min         -2.0
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.000000065
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.4839
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         10624
_refine_ls_R_factor_all          0.0941
_refine_ls_shift/su_max          0.1144
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.05F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                6775
_reflns_number_total             10624
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic0010555.cif
_cod_data_source_block           C72H50Cl13Mn4N4O16
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4319323