Three tetracoordinate Co(ii) complexes [Co(biq)X2] (X = Cl, Br, I) with easy-plane magnetic anisotropy as field-induced single-molecule magnets.
Smolko, L.; Černák, J; Dušek, M; Miklovič, J; Titiš, J; Boča, R; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17565–17571; doi:10.1039/c5dt02827b

data_7036448
_publ_section_title
;
 Three tetracoordinate Co(ii) complexes [Co(biq)X2] (X = Cl, Br, I) with
 easy-plane magnetic anisotropy as field-induced single-molecule magnets.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17565
_journal_page_last               17571
_journal_paper_doi               10.1039/c5dt02827b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '[Co Br2 (C18 H12 N2)]'
_chemical_formula_sum            'C18 H12 Br2 Co N2'
_chemical_formula_weight         475
_chemical_name_systematic        (2,2'-Biquinoline)-dibromido-cobalt(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2015-02-26 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.812(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7948(2)
_cell_length_b                   12.3160(3)
_cell_length_c                   17.2656(4)
_cell_measurement_reflns_used    11543
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      66.72
_cell_measurement_theta_min      4.41
_cell_volume                     1616.24(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_diffrn_ambient_temperature      119.99
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19218
_diffrn_reflns_theta_full        66.9
_diffrn_reflns_theta_max         66.9
_diffrn_reflns_theta_min         4.45
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.1
_exptl_absorpt_correction_T_max  0.5892
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.9523
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.646
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    48
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.0094
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0258
_reflns_number_gt                2668
_reflns_number_total             2870
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5dt02827b2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036448--7036450.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C18 H12 Br2 Co1 N2'
_cod_database_code               7036448