Magnetic Behavior of Heterometallic Wheels Having a [Mn(IV)6M2O9](10+) Core with M = Ca(2+) and Sr(2+).
Escriche-Tur, Luis; Jover, Jesús; Font-Bardia, Mercè; Aullón, Gabriel; Corbella, Montserrat; Inorganic chemistry 54 (2015) 11596–11605; doi:10.1021/acs.inorgchem.5b02131

data_4346777
_publ_section_title
;
 Magnetic Behavior of Heterometallic Wheels Having a [Mn(IV)6M2O9](10+)
 Core with M = Ca(2+) and Sr(2+).
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11596
_journal_page_last               11605
_journal_paper_doi               10.1021/acs.inorgchem.5b02131
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C165 H199.98 Ca2 Mn6 O39, 10(C2 H3 N)'
_chemical_formula_sum            'C185 H230 Ca2 Mn6 N10 O39'
_chemical_formula_weight         3627.59
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.5284(13)
_cell_length_b                   19.5284(13)
_cell_length_c                   28.677(2)
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.20
_cell_volume                     9471.0(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            228289
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'solid plates'
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+24.1672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                4589
_reflns_number_total             5757
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5b02131_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9471.2(11)
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4346777