Tetracoordinate Co(ii) complexes containing bathocuproine and single molecule magnetism
Smolko, Lukáš; Černák, Juraj; Dušek, Michal; Titiš, Ján; Boča, Roman; New J. Chem. 40 (2016) 6593–; doi:10.1039/C6NJ00372A

data_7055556
_publ_section_title
;
 Tetracoordinate Co(ii) complexes containing bathocuproine and single
 molecule magnetism
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6593
_journal_paper_doi               10.1039/C6NJ00372A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         '(C26 H20 N2 Br2 Co1)'
_chemical_formula_sum            'C26 H20 Br2 Co N2'
_chemical_formula_weight         579.2
_chemical_name_systematic
dibromido-4,7-diphenyl-2,9-dimethyl-1,10-phenantrolinecobalt(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
;
2016-01-08 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.018(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9571(4)
_cell_length_b                   22.7711(11)
_cell_length_c                   7.8738(7)
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    119.95(14)
_cell_measurement_theta_max      66.94
_cell_measurement_theta_min      3.47
_cell_volume                     2263.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  Jana2006
_computing_structure_solution
;
Superflip, version February 2014
;
_diffrn_ambient_temperature      119.95
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_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  0.0734
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14673
_diffrn_reflns_theta_full        66.96
_diffrn_reflns_theta_max         66.96
_diffrn_reflns_theta_min         3.5
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.196
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.6997
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1148
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.83
_refine_ls_goodness_of_fit_ref   1.73
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    80
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.0109
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                3225
_reflns_number_total             3984
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6nj00372a2.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.

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

 Adding full bibliography for 7055555--7055557.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C26 H20 Br2 Co1 N2'
_cod_database_code               7055556