Influence of ligand field on magnetic anisotropy in a family of pentacoordinate Co<sup>II</sup> complexes.
Acharya, Joydev; Sarkar, Arup; Kumar, Pawan; Kumar, Vierandra; Flores Gonzalez, Jessica; Cador, Olivier; Pointillart, Fabrice; Rajaraman, Gopalan; Chandrasekhar, Vadapalli; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4785–4796; doi:10.1039/d0dt00315h

data_7703775
_publ_section_title
;
 Influence of ligand field on magnetic anisotropy in a family of
 pentacoordinate Co<sup>II</sup> complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4785
_journal_page_last               4796
_journal_paper_doi               10.1039/d0dt00315h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C22 H25 Br2 N3 Zn'
_chemical_formula_sum            'C22 H25 Br2 N3 Zn'
_chemical_formula_weight         556.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-02-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                98.374(2)
_cell_angle_beta                 90.925(2)
_cell_angle_gamma                109.403(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4626(5)
_cell_length_b                   10.2744(6)
_cell_length_c                   13.2348(7)
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.43
_cell_volume                     1071.24(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16819
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.429
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2889
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1553 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.3874.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0246P)^2^+2.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4325
_reflns_number_total             5317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00315h2.cif
_cod_data_source_block           ZnBr
_cod_depositor_comments
'Adding full bibliography for 7703772--7703776.cif.'
_cod_database_code               7703775
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.909
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D), C00M(H00M,H00N)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00E), C00C(H00F), C00D(H00G), C00E(H00H), C00F(H00I), C00G(H00J),
 C00J(H00K), C00L(H00L), C00N(H00O), C00P(H00P)
2.c Idealised Me refined as rotating group:
 C00Q(H00Q,H00R,H00S), C00R(H00T,H00U,H00V), C00S(H00W,H00X,H00Y)
;
_shelx_res_checksum              6691
_olex2_submission_special_instructions 'No special instructions were received'