Two polymorphic Co(ii) field-induced single-ion magnets with enormous angular distortion from the ideal octahedron.
Nemec, I.; Herchel, R.; Trávníček, Z; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1614–1623; doi:10.1039/c7dt03992a

data_7045142
_publ_section_title
;
 Two polymorphic Co(ii) field-induced single-ion magnets with enormous
 angular distortion from the ideal octahedron.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1614
_journal_page_last               1623
_journal_paper_doi               10.1039/c7dt03992a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C28 H22 N2 O4 Zn'
_chemical_formula_weight         515.86
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-12-01 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.848(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.722(3)
_cell_length_b                   14.424(3)
_cell_length_c                   9.2768(13)
_cell_measurement_reflns_used    6464
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      28.0409
_cell_measurement_theta_min      2.3010
_cell_volume                     2370.1(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25904
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.82
_diffrn_source_type              MoK\a
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
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_exptl_crystal_size_mid          0.200
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_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
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                2408
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03992a2.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
/home/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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045141--7045142.cif.
;
_cod_database_code               7045142
_shelx_res_checksum              62086