Relationships between Electron Density and Magnetic Properties in Water-Bridged Dimetal Complexes.
Overgaard, Jacob; Walsh, James P. S.; Hathwar, Venkatesha R.; Jørgensen, Mads R V; Hoffman, Christina; Platts, Jamie A.; Piltz, Ross; Winpenny, Richard E. P.; Inorganic chemistry 53 (2014) 11531–11539; doi:10.1021/ic501411w

data_4341332
_publ_section_title
;
 Relationships between Electron Density and Magnetic Properties in
 Water-Bridged Dimetal Complexes.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11531
_journal_page_last               11539
_journal_paper_doi               10.1021/ic501411w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C40 H64 N2 O13 Co2 D4'
_chemical_formula_sum            'C40 H64 Co2 D4 N2 O13'
_chemical_formula_weight         967.23
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.6302(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.68792(11)
_cell_length_b                   19.45652(10)
_cell_length_c                   9.75336(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
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_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.605
_diffrn_radiation_type           neutrons
_diffrn_reflns_Laue_measured_fraction_full 0.711
_diffrn_reflns_Laue_measured_fraction_max 0.605
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_theta_max         36.398
_diffrn_reflns_theta_min         3.249
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
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_refine_diff_density_min         -0.785
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Co_N
_cod_depositor_comments
'Adding full bibliography for 4341331--4341334.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4341332