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_7703773
_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         'C24 H25 Co N5 S2'
_chemical_formula_sum            'C24 H25 Co N5 S2'
_chemical_formula_weight         506.54
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-22
_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                101.4480(10)
_cell_angle_beta                 91.1720(10)
_cell_angle_gamma                102.3220(10)
_cell_formula_units_Z            2
_cell_length_a                   8.47120(10)
_cell_length_b                   9.4205(2)
_cell_length_c                   15.8080(2)
_cell_measurement_reflns_used    10508
_cell_measurement_temperature    119.97(10)
_cell_measurement_theta_max      28.5940
_cell_measurement_theta_min      2.8460
_cell_volume                     1205.34(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      0.00  27.00   0.50    1.71    --   10.50 -24.00  28.00   54
  2  \w     35.00  61.00   0.50    1.71    --  -10.90  24.00-166.00   52
  3  \w    -12.00  24.00   0.50    1.71    --  -10.90 -24.00  28.00   72
  4  \w    -76.00 -51.00   0.50    1.71    --  -10.90 -24.00  28.00   50
  5  \w     50.00  99.00   0.50    1.71    --   10.50  77.00  60.00   98
  6  \w    -14.00  11.00   0.50    1.71    --   10.50  24.00-166.00   50
  7  \w    -19.00  97.00   0.50    1.71    --   10.50  57.00  60.00  232
  8  \w     51.00  99.00   0.50    1.71    --   10.50  77.00 120.00   96
  9  \w     50.00  96.00   0.50    1.71    --   10.50  77.00   0.00   92
 10  \w     52.00  83.00   0.50    1.71    --   10.50  77.00-150.00   62
 11  \w    -50.00   7.00   0.50    1.71    --  -10.90 -82.00   0.00  114
 12  \w    -27.00   5.00   0.50    1.71    --  -10.90 -82.00-120.00   64
 13  \w    -53.00  29.00   0.50    1.71    --  -10.90 -77.00 120.00  164
 14  \w    -50.00 -25.00   0.50    1.71    --  -10.90 -82.00-150.00   50
 15  \w    -59.00   6.00   0.50    1.71    --  -10.90 -82.00 -90.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0831137000
_diffrn_orient_matrix_UB_12      0.0009761000
_diffrn_orient_matrix_UB_13      -0.0051311000
_diffrn_orient_matrix_UB_21      0.0193552000
_diffrn_orient_matrix_UB_22      0.0785110000
_diffrn_orient_matrix_UB_23      0.0132445000
_diffrn_orient_matrix_UB_31      0.0097258000
_diffrn_orient_matrix_UB_32      0.0065131000
_diffrn_orient_matrix_UB_33      -0.0436254000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20127
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.869
_diffrn_reflns_theta_min         2.719
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.179
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0374P)^2^+0.4738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4887
_reflns_number_total             5549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00315h2.cif
_cod_data_source_block           CoNCS
_cod_depositor_comments
'Adding full bibliography for 7703772--7703776.cif.'
_cod_database_code               7703773
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C12H14N2O2Co2
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C00G(H00A,H00B), C00O(H00H,H00M), C00P(H00N,H00O)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
2.c Idealised Me refined as rotating group:
 C00N(H00D,H00E,H00G), C00R(H00P,H00Q,H00R)
;
_shelx_res_checksum              83390
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.649