A new synthetic method to Mn carboxylate clusters: reductive fragmentation of [Mn12O12(O2CR)16(H2O)4] to [Mn8O2(O2CR)14(RCO2H)4] (R = CH2But)
Boskovic, Colette; Huffman, John C.; Christou, George; Chemical Communications  (2002) 2502–; doi:10.1039/b206751j

data_7114264
_publ_section_title
;
 A new synthetic method to Mn carboxylate clusters: reductive
 fragmentation of [Mn12O12(O2CR)16(H2O)4] to [Mn8O2(O2CR)14(RCO2H)4] (R =
 CH2But)
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2502
_journal_paper_doi               10.1039/b206751j
_journal_year                    2002
_chemical_formula_sum            'C115 H211 Mn8 N O40'
_chemical_formula_weight         2687.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                78.7348(12)
_cell_angle_beta                 84.8151(12)
_cell_angle_gamma                61.9138(6)
_cell_formula_units_Z            2
_cell_length_a                   14.7812(4)
_cell_length_b                   15.0833(4)
_cell_length_c                   35.2358(9)
_cell_measurement_reflns_used    6647
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.36
_cell_volume                     6797.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      117(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  30.14 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            20140
_diffrn_reflns_theta_full        27.5488
_diffrn_reflns_theta_max         27.5488
_diffrn_reflns_theta_min         2.14136
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  914
_diffrn_standards_number         6648
_exptl_absorpt_coefficient_mu    0.7924
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.854533
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange/brown
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.49
_refine_ls_abs_structure_details none
_refine_ls_extinction_expression
;                                                                               
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)                         
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.5095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         20140
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.0485
_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         0.0436
_reflns_number_gt                20140
_reflns_number_total             31255
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_data_source_file            b206751j.txt
_cod_data_source_block           MSC00107
_cod_original_formula_sum        'C115 H211 Mn8 N1 O40'
_cod_database_code               7114264