[Mn~12~O~12~(O~2~CMe)~12~(NO~3~)~4~(H~2~O)~4~]: facile synthesis of a new type of Mn~12~ complex
Thuijs, Annaliese E.; Christou, George; Abboud, Khalil A.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615002326

data_2019867
_publ_section_title
;
 [Mn~12~O~12~(O~2~CMe)~12~(NO~3~)~4~(H~2~O)~4~]: facile synthesis of a new
 type of Mn~12~ complex
;
_journal_coeditor_code           FA3358
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615002326
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Mn12 (C2 H3 O2)12 O12 (N O3)4 (H2 O)4], 4C H3 N1 O2'
_chemical_formula_moiety         'C24 H44 Mn12 N4 O52, 4(C H3 N1 O2)'
_chemical_formula_sum            'C28 H56 Mn12 N8 O60'
_chemical_formula_weight         2124.08
_chemical_name_systematic
'Dodeca-\m~2~-acetato-\k^24^-<i>O</i>:<i>O</i>'-tetraaquatetra-\m~2~-nitro-\k^8^<i>O</i>:<i>O</i>'-octa-\m~3~-oxido-tetra-\m~2~-oxido-tetramanganese(IV)octamanganese(III) nitromethane tetrasolvate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7293(8)
_cell_length_b                   15.7293(8)
_cell_length_c                   27.9010(14)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     6903.0(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL2013 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXTL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL2013 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and/or omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            85988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         1.486
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.8155
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker
2013)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.706
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+5.3820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                3287
_reflns_number_total             3974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fa3358sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        6903.0(8)
_cod_database_code               2019867
_cod_database_fobs_code          2019867
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.918
_shelx_hkl_checksum              7097
_shelx_res_checksum              57084
_shelxl_version_number           2014/6