Two chiral CoIII and NiII complexes with identical ligands presenting different nonlinear optical responses
Wang, Taoyu; Peng, Yanhong; Zhang, Zhiqiang; Gao, Congli; Li, Xi-Li; New Journal of Chemistry 48 (2024) 14292–14297; doi:10.1039/D4NJ01544D

data_7063357
_publ_section_title
;
 Two chiral CoIII and NiII complexes with identical ligands presenting
 different nonlinear optical responses
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14292
_journal_page_last               14297
_journal_paper_doi               10.1039/D4NJ01544D
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C28 H32 Co N10, Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C28 H33 Cl Co N10 O4.5'
_chemical_formula_weight         676.02
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-03-26 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                89.015(3)
_cell_angle_beta                 78.749(4)
_cell_angle_gamma                73.930(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2172(16)
_cell_length_b                   9.066(2)
_cell_length_c                   13.516(3)
_cell_measurement_reflns_used    933
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.71
_cell_measurement_theta_min      2.34
_cell_volume                     832.8(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4211
_diffrn_reflns_point_group_measured_fraction_full 0.595
_diffrn_reflns_point_group_measured_fraction_max 0.595
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.340
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             351
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0734P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.212
_reflns_Friedel_fraction_full    0.208
_reflns_Friedel_fraction_max     0.208
_reflns_number_gt                2761
_reflns_number_total             3533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01544d2.cif
_cod_data_source_block           70615Bm
_cod_depositor_comments
'Adding full bibliography for 7063357--7063358.cif.'
_cod_original_formula_sum        'C28 H33 Cl Co N10 O4.50'
_cod_database_code               7063357
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              1537