Single-Molecule Magnets: Site-Specific Ligand Abstraction from [Mn12O12(O2CR)16(H2O)4] and the Preparation and Properties of [Mn12O12(NO3)4(O2CCH2But)12(H2O)4]
Pau Artus; Colette Boskovic; Jae Yoo; William E. Streib; Louis-Claude Brunel; David N. Hendrickson; George Christou; Inorganic Chemistry 40 (2001) 4199–4210; doi:10.1021/ic010252g

data_4320096
_publ_section_title
;
 Single-Molecule Magnets: Site-Specific Ligand Abstraction from
 [Mn12O12(O2CR)16(H2O)4] and the Preparation and Properties of
 [Mn12O12(NO3)4(O2CCH2But)12(H2O)4]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4199
_journal_page_last               4210
_journal_paper_doi               10.1021/ic010252g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C72 H140 Mn12 N4 O52, C H3 N O2'
_chemical_formula_sum            'C73 H143 Mn12 N5 O54'
_chemical_formula_weight         2614.2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 104.606(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.280(5)
_cell_length_b                   34.430(8)
_cell_length_c                   33.023(8)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    105
_cell_measurement_theta_max      15.18
_cell_measurement_theta_min      9.92
_cell_volume                     23413(10)
_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_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  0.046
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            17453
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.5643
_diffrn_reflns_theta_min         3.01678
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.3328
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat plate'
_exptl_crystal_F_000             10784
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.86
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000000004(4)
_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   1.7088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         9631
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.1459
_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         0.0754
_reflns_number_gt                9631
_reflns_number_total             15362
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic010252g.cif
_cod_data_source_block           MSC99034
_cod_original_cell_volume        23413(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4320096