Isomeric Forms of [Mn12O12(O2CR)16(H2O)4] Single-Molecule Magnets
Ziming Sun; Daniel Ruiz; Evan Rumberger; Christopher D. Incarvito; Kirsten Folting; Arnold L. Rheingold; George Christou; David N. Hendrickson; Inorganic Chemistry 37 (1998) 4758–4759; doi:10.1021/ic980600n

data_5000315
_publ_contact_author
;
     Dr. David N. Hendrickson
     Department of Chemistry and Biochemistry-0358
     University of Calfornia at San Diego
     La Jolla, California, 92093-0358
     USA
;
_publ_contact_author_email       dhendrickson@ucsd.edu
_publ_contact_author_fax         '619 534 5383'
_publ_contact_author_phone       '619 534 5580'
_publ_section_title
;
Isomeric Forms of [Mn12O12(O2CR)16(H2O)4] Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4758
_journal_page_last               4759
_journal_paper_doi               10.1021/ic980600n
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H189 Cl2 Mn12 N O50'
_chemical_formula_weight         2911.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.781(7)
_cell_angle_beta                 101.793(8)
_cell_angle_gamma                76.902(6)
_cell_formula_units_Z            2
_cell_length_a                   16.4221(19)
_cell_length_b                   27.434(3)
_cell_length_c                   15.8144(19)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    99
_cell_measurement_theta_max      12.44
_cell_measurement_theta_min      9.72
_cell_volume                     6699.1(14)
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_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_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20129
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.474
_diffrn_reflns_theta_min         3.00285
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 5
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.2079
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.5464
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         10082
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.6426
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                9421
_reflns_number_total             17359
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_formula_sum        'C98 H189 Cl2 Mn12 N1 O50'
_cod_database_code               5000315