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_7049814
_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_absolute_configuration unk
_chemical_formula_moiety         'C32 H38 Co N4 O4 S2'
_chemical_formula_sum            'C32 H38 Co N4 O4 S2'
_chemical_formula_weight         665.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1z9tnr
_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                 99.798(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8779(4)
_cell_length_b                   10.3508(4)
_cell_length_c                   19.6797(8)
_cell_measurement_reflns_used    8135
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.078
_cell_measurement_theta_min      2.360
_cell_volume                     3187.2(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12002
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.359
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0881 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9216.
The \l/2 correction factor is Not present.
;
_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    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 2168 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0267P)^2^+0.2890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0563
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.841
_reflns_Friedel_fraction_max     0.840
_reflns_number_gt                4987
_reflns_number_total             5169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01296f2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7049812--7049815.cif.'
_cod_database_code               7049814
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.895
_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. Rigid bond restraints
 S002, S003, C1, C2, C00E, C00F, C00G, C00H, C00I, C00J, C00K, C00L, C00M,
 C00N, C00O, C00P, C00Q, C00R, C00S, C00T, C00U, C00V, C00W, C00X, C00Y, C00Z,
 C010, C011, C012, C013, C014, C015, C016, C017, O004, O005, O006, N008, N00A,
 O00B
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
S002 \\sim S003 \\sim O004 \\sim O005 \\sim O006 \\sim N008 \\sim N00A \\sim
O00B \\sim C1 \\sim C2 \\sim C00E \\sim C00F \\sim C00G \\sim C00H \\sim C00I
\\sim C00J \\sim C00K \\sim C00L \\sim C00M \\sim C00N \\sim C00O \\sim C00P
\\sim C00Q \\sim C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W
\\sim C00X \\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013
\\sim C014 \\sim C015 \\sim C016 \\sim C017: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00P(H00C,H00D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00L(H00L),
 C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012)
4.c Idealised Me refined as rotating group:
 C00V(H00I,H00J,H00K), C00W(H00N,H00P,H00S), C013(H01A,H01B,H01C), C015(H01D,
 H01E,H01F), C016(H01G,H01H,H01I), C017(H01J,H01K,H01L)
;
_shelx_res_checksum              11600
_olex2_submission_special_instructions 'No special instructions were received'