Relative stability of cis and trans isomers of octahedral cobalt(III) complexes of the type [Co(N2O2)X2] with tetradentate salen type Schiff bases: A combined theoretical and experimental study
Chattopadhyay, Shouvik; Ghosh, Kousik; Banerjee, Snehasis; CrystEngComm  (2019) –; doi:10.1039/C9CE00922A

data_7233411
_publ_section_title
;
 Relative stability of cis and trans isomers of octahedral cobalt(III)
 complexes of the type [Co(N2O2)X2] with tetradentate salen type Schiff
 bases: A combined theoretical and experimental study
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE00922A
_journal_year                    2019
_chemical_formula_moiety         'C21 H22 Cl4 Co N5 O3 S'
_chemical_formula_sum            'C21 H22 Cl4 Co N5 O3 S'
_chemical_formula_weight         625.23
_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'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-07-29 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                79.258(2)
_cell_angle_beta                 78.938(2)
_cell_angle_gamma                80.499(2)
_cell_formula_units_Z            2
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_cell_measurement_reflns_used    900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.06
_cell_volume                     1280.21(19)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.197
_diffrn_reflns_theta_min         2.570
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.5
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_refine_diff_density_max         0.939
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_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^)+(0.0954P)^2^+0.7300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5285
_reflns_number_total             5627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00922a2.cif
_cod_data_source_block           shelx
_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 
;
_cod_database_code               7233411
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              49864