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

data_1575957
_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_moiety         'C50 H58 N4 Zn'
_chemical_formula_sum            'C50 H58 N4 Zn'
_chemical_formula_weight         780.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_cell_angle_alpha                82.30(3)
_cell_angle_beta                 86.28(3)
_cell_angle_gamma                64.44(3)
_cell_formula_units_Z            2
_cell_length_a                   10.224(2)
_cell_length_b                   10.879(2)
_cell_length_c                   20.759(4)
_cell_measurement_reflns_used    11799
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      1.975
_cell_volume                     2064.1(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29587
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.307
_diffrn_reflns_theta_min         1.980
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0177(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0831P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4040
_reflns_number_total             8290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            t551_new.cif
_cod_data_source_block           t551_new
_cod_original_cell_volume        2064.2(9)
_cod_database_code               1575957
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00S(H00S), C00V(H00V), C014(H014)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00T(H00T), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C013(H013), C015(H015), C016(H016), C018(H018), C019(H019)
2.c Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C017(H01D,H01E,H01F), C01A(H01G,H01H,H01I), C01B(H01J,
 H01K,H01L), C01C(H01M,H01N,H01O), C01D(H01P,H01Q,H01R), C01E(H01S,H01T,H01U),
 C01F(H01V,H01W,H01X), C01G(H01Y,H,HA), C01H(H01Z,HB,HC), C01I(H01,HD,HE),
 C01J(H1,HF,HG)
;
_shelx_res_checksum              44805
_shelx_hkl_checksum              72072
_olex2_submission_special_instructions 'No special instructions were received'