Structural Characteristics of Homoleptic Zinc Complexes Incorporating Asymmetric Aminopyridinates
Noor, Awal; Qayyum, Sadaf; Crystals 15 (2025) 821–; doi:10.3390/cryst15090821

data_1575956
_publ_section_title
;
 Structural Characteristics of Homoleptic Zinc Complexes Incorporating
 Asymmetric Aminopyridinates
;
_journal_issue                   9
_journal_name_full               Crystals
_journal_page_first              821
_journal_paper_doi               10.3390/cryst15090821
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C64 H86 N4 Zn'
_chemical_formula_weight         976.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 97.655(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7130(8)
_cell_length_b                   23.0200(7)
_cell_length_c                   24.7280(8)
_cell_measurement_reflns_used    52704
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      1.206
_cell_volume                     11685.6(7)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            114900
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.206
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       Cube
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         23353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0727P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12956
_reflns_number_total             23353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            t557ap.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575956
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              94536
_shelx_hkl_checksum              15353