Crystal engineering to control the magnetic interaction between weak ferromagnetic single-chain magnets assembled in a 3D framework.
Su, Lei; Song, Wei-Chao; Zhao, Jiong-Peng; Liu, Fu-Chen; Chemical communications (Cambridge, England) 52 (2016) 8722–8725; doi:10.1039/c6cc02702d

data_7124640
_publ_section_title
;
 Crystal engineering to control the magnetic interaction between weak
 ferromagnetic single-chain magnets assembled in a 3D framework.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8722
_journal_page_last               8725
_journal_paper_doi               10.1039/c6cc02702d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C44 H42 Co4 N4 O14'
_chemical_formula_weight         1086.53
_space_group_crystal_system      tetragonal
_space_group_IT_number           135
_space_group_name_Hall           '-P 4c 2ab'
_space_group_name_H-M_alt        'P 42/m b c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-07 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.569(7)
_cell_length_b                   25.569(7)
_cell_length_c                   16.707(6)
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_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     10923(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56649
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.020
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4432
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4949
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0558
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+21.4081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4235
_reflns_number_total             4949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02702d2.cif
_cod_data_source_block           1
_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        10922(7)
_cod_database_code               7124640
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42146
_shelx_hkl_checksum              2220