Bridging Nitrate Groups in [Mn4O3(NO3)(O2CMe)3(R2dbm)3] (R = H, Et) and [Mn4O2(NO3)(O2CEt)6(bpy)2](ClO4): Acidolysis Routes to Tetranuclear Manganese Carboxylate Complexes
Guillem Aromí; Sumit Bhaduri; Pau Artús; Kirsten Folting; George Christou; Inorganic Chemistry 41 (2002) 805–817; doi:10.1021/ic0105617

data_4317542
_publ_section_title
;
 Bridging Nitrate Groups in [Mn4O3(NO3)(O2CMe)3(R2dbm)3] (R = H, Et) and
 [Mn4O2(NO3)(O2CEt)6(bpy)2](ClO4): Acidolysis Routes to Tetranuclear
 Manganese Carboxylate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              805
_journal_page_last               817
_journal_paper_doi               10.1021/ic0105617
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C67 H74 Cl8 Mn4 N O18'
_chemical_formula_weight         1684.69
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.1 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.110(3)
_cell_length_b                   22.183(3)
_cell_length_c                   15.958(2)
_cell_measurement_reflns_used    270
_cell_measurement_temperature    105.
_cell_measurement_theta_max      13.16
_cell_measurement_theta_min      7.69
_cell_volume                     7472.9(17)
_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      105.
_diffrn_measured_fraction_theta_full 0
_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  0.076
_diffrn_reflns_number            10153
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9992
_diffrn_reflns_theta_min         3.09088
_diffrn_standards_decay_%        8.8
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.0128
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3452
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.2794E-6
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.7778
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         5410
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.0671
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                3655
_reflns_number_total             5410
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic0105617_1.cif
_cod_data_source_block           MSC96141
_cod_original_cell_volume        7472.4(17)
_cod_original_formula_sum        'C67 H74 Cl8 Mn4 N1 O18'
_cod_database_code               4317542