Different magnetic responses observed in Co, Co and Co-based MOFs.
Zhang, Chao; Liu, Zhong-Yi; Liu, Ning; Zhao, Hong; Yang, En-Cui; Zhao, Xiao-Jun; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11864–11875; doi:10.1039/c6dt01587e

data_7039804
_publ_section_title
;
 Different magnetic responses observed in Co, Co and Co-based MOFs.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11864
_journal_page_last               11875
_journal_paper_doi               10.1039/c6dt01587e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C22.5 H34 Co5 N6 O24.5 S2'
_chemical_formula_weight         1139.32
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                64.815(5)
_cell_angle_beta                 78.717(5)
_cell_angle_gamma                78.977(4)
_cell_formula_units_Z            2
_cell_length_a                   9.481(3)
_cell_length_b                   15.126(5)
_cell_length_c                   15.232(5)
_cell_measurement_reflns_used    4874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.50
_cell_volume                     1924.2(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8902
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.632
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.722
_exptl_transmission_factor_min   0.680
_platon_squeeze_details
;
The unit cell contains 5 methanol molecules
 which have been treated as a diffuse contribution to the overall 
scattering without secific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6534
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0788
_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^)+(0.0257P)^2^+36.7643P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5312
_reflns_number_total             6534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01587e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039802--7039805.cif.
;
_cod_original_formula_sum        'C22.50 H34 Co5 N6 O24.50 S2'
_cod_database_code               7039804
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.722
_shelxl_version_number           2013-2
_shelx_res_checksum              23149