Magnetic Properties of End-to-End Azide-Bridged Tetranuclear Mixed-Valence Cobalt(III)/Cobalt(II) Complexes with Reduced Schiff Base Blocking Ligands and DFT Study
Banerjee, Abhisek; Banerjee, Snehasis; Gómez García, Carlos J.; Benmansour, Samia; Chattopadhyay, Shouvik; ACS Omega  (2019) –; doi:10.1021/acsomega.9b02764

data_4517135
_publ_section_title
;
 Magnetic Properties of End-to-End Azide-Bridged Tetranuclear
 Mixed-Valence Cobalt(III)/Cobalt(II) Complexes with Reduced Schiff Base
 Blocking Ligands and DFT Study
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.9b02764
_journal_year                    2019
_chemical_formula_moiety         'C56 H64 Co4 N15 O16, F6 P'
_chemical_formula_sum            'C56 H64 Co4 F6 N15 O16 P'
_chemical_formula_weight         1583.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 106.255(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.559(3)
_cell_length_b                   13.6319(19)
_cell_length_c                   24.520(4)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.188
_cell_measurement_theta_min      2.05
_cell_volume                     6276.3(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1449
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.188
_diffrn_reflns_theta_max         25.188
_diffrn_reflns_theta_min         1.906
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1229P)^2^+15.2878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3474
_reflns_number_total             5652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b02764_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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        6276.3(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4517135
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27675
_shelx_hkl_checksum              13207