Precursor molecules for 1,2-diamidobenzene containing cobalt(II), nickel(II) and zinc(II) complexes - synthesis and magnetic properties.
Hunger, David; Suhr, Simon; Bayer, Valentin; Albold, Uta; Frey, Wolfgang; Sarkar, Biprajit; van Slageren, Joris; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9852–9861; doi:10.1039/d4dt01115e

data_7716127
_publ_section_title
;
 Precursor molecules for 1,2-diamidobenzene containing cobalt(II),
 nickel(II) and zinc(II) complexes - synthesis and magnetic properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9852
_journal_page_last               9861
_journal_paper_doi               10.1039/d4dt01115e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H34 N4 O4 S2 Zn'
_chemical_formula_sum            'C26 H34 N4 O4 S2 Zn'
_chemical_formula_weight         596.06
_chemical_name_common            Znbsdtbbpy
_chemical_name_systematic        ZnbmsabDTBBPY
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-01-15 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.371(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8118(4)
_cell_length_b                   17.4551(9)
_cell_length_c                   28.7818(17)
_cell_measurement_reflns_used    5360
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      26.348
_cell_measurement_theta_min      1.839
_cell_volume                     3407.1(3)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26211
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.348
_diffrn_reflns_theta_min         1.839
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       blade
_exptl_crystal_F_000             1248
_exptl_crystal_recrystallization_method 'Evaporation of Solvent'
_exptl_crystal_size_max          0.653
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.7615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5360
_reflns_number_total             6939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01115e2.cif
_cod_data_source_block           pc117_sq
_cod_depositor_comments          'Adding full bibliography for 7716127.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716127
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              34160
_shelx_fab_checksum              89032