Spin canting and metamagnetism in 3D pillared-layer homospin cobalt(ii) molecular magnetic materials constructed via a mixed ligands approach
Zou, Ji-Yong; Shi, Wei; Gao, Hong-Ling; Cui, Jian-Zhong; Cheng, Peng; Inorganic Chemistry Frontiers 1 (2014) 242–; doi:10.1039/c3qi00045a

data_4350741
_publ_section_title
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 Spin canting and metamagnetism in 3D pillared-layer homospin cobalt(ii)
 molecular magnetic materials constructed via a mixed ligands approach
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              242
_journal_paper_doi               10.1039/c3qi00045a
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C38 H37.5 Co3 N12 O14.75'
_chemical_formula_weight         1075.08
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.825(8)
_cell_angle_beta                 81.406(9)
_cell_angle_gamma                72.316(9)
_cell_formula_units_Z            1
_cell_length_a                   11.4527(14)
_cell_length_b                   11.6239(9)
_cell_length_c                   11.7754(10)
_cell_measurement_reflns_used    2125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0692
_cell_measurement_theta_min      3.0830
_cell_volume                     1351.3(3)
_computing_cell_refinement       CRYSALISPRO
_computing_data_collection       CRYSALISPRO
_computing_data_reduction        CRYSALISPRO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8802
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CRYSALISPRO
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             535
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1487P)^2^+0.1365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2751
_reflns_number_gt                3237
_reflns_number_total             4747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00045a.txt
_cod_data_source_block           p121126c
_cod_depositor_comments
;
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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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        1351.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350741