Correlating magnetic anisotropy with the subtle coordination geometry variation of a series of cobalt(ii)-sulfonamide complexes.
Wu, Tao; Zhai, Yuan-Qi; Deng, Yi-Fei; Chen, Wei-Peng; Zhang, Tao; Zheng, Yan-Zhen; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15419–15426; doi:10.1039/c9dt01296f

data_7049813
_publ_section_title
;
 Correlating magnetic anisotropy with the subtle coordination geometry
 variation of a series of cobalt(ii)-sulfonamide complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15419
_journal_page_last               15426
_journal_paper_doi               10.1039/c9dt01296f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C30 H40 Co N4 O4 S2'
_chemical_formula_sum            'C30 H40 Co N4 O4 S2'
_chemical_formula_weight         643.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-23 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.255(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3121(9)
_cell_length_b                   6.7700(2)
_cell_length_c                   16.7692(7)
_cell_measurement_reflns_used    5762
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3110
_cell_measurement_theta_min      5.7770
_cell_volume                     2919.08(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_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    -33.00  18.00   0.50    0.50    --    0.00 -38.00  30.00  102
  2  \w      0.00 114.00   0.50    1.20    --   88.40 -61.00 150.00  228
  3  \w     82.00 176.00   0.50    1.20    --   88.40   0.00 -60.00  188
  4  \w     76.00 113.00   0.50    1.20    --   88.40 -15.00-120.00   74
  5  \w     41.00 121.00   0.50    1.20    --   88.40 -82.00-120.00  160
  6  \w     42.00 114.00   0.50    1.20    --   88.40 -61.00-120.00  144
  7  \w     34.00 116.00   0.50    1.20    --   88.40 -82.00  30.00  164
  8  \w     21.00 106.00   0.50    1.20    --   88.40 -82.00 150.00  170
  9  \w     -1.00  24.00   0.50    1.20    --   88.40 -82.00  30.00   50
 10  \w      0.00 103.00   0.50    1.20    --   88.40 -61.00  30.00  206
 11  \w      1.00  27.00   0.50    1.20    --   88.40 -82.00-120.00   52
 12  \w      1.00  31.00   0.50    1.20    --   88.40 -61.00-120.00   60
 13  \w     -1.00  70.00   0.50    1.20    --   88.40 -15.00-120.00  142
 14  \w      0.00  68.00   0.50    1.20    --   88.40   0.00 -60.00  136
 15  \w    -32.00  39.00   0.50    0.50    --    0.00  82.00-150.00  142
 16  \w    -89.00 -57.00   0.50    0.50    --    0.00 -38.00  30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1104704000
_diffrn_orient_matrix_UB_12      -0.0495395000
_diffrn_orient_matrix_UB_13      -0.0516910000
_diffrn_orient_matrix_UB_21      -0.0370090000
_diffrn_orient_matrix_UB_22      -0.1071263000
_diffrn_orient_matrix_UB_23      0.0323934000
_diffrn_orient_matrix_UB_31      -0.0433159000
_diffrn_orient_matrix_UB_32      0.0207102000
_diffrn_orient_matrix_UB_33      -0.0715313000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11845
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.436
_diffrn_reflns_theta_min         5.399
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0944P)^2^+3.1225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2701
_reflns_number_total             2778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01296f2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 7049812--7049815.cif.'
_cod_database_code               7049813
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.572
_shelx_estimated_absorpt_t_min   0.366
_reflns_odcompleteness_completeness 98.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C65(H65A,H65B,H65C,H65D,H65E,H65F)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C30(H30), C42(H42), C47(H47), C51(H51), C59(H59)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              35333
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.736
_oxdiff_exptl_absorpt_empirical_full_min 0.771