Crystal structure of bis{2-hydroxy-<i>N</i>'-[1-(pyrazin-2-yl)ethylidene]benzohydrazidato}cadmium(II)
Yang, Ping; Xie, Xiao-Bao; Shi, Qing-Shan; Acta Crystallographica Section E 77 (2021) 153–157; doi:10.1107/S2056989021000657

data_2243731
_publ_section_title
;
 Crystal structure of
 bis{2-hydroxy-<i>N</i>'-[1-(pyrazin-2-yl)ethylidene]benzohydrazidato}cadmium(II)
;
_journal_coeditor_code           ZL5004
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              153
_journal_page_last               157
_journal_paper_doi               10.1107/S2056989021000657
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_iupac          '[Cd (C13 H11 N4 O2)2]'
_chemical_formula_moiety         'C26 H22 Cd N8 O4'
_chemical_formula_sum            'C26 H22 Cd N8 O4'
_chemical_formula_weight         622.91
_chemical_name_systematic
;
Bis{2-hydroxy-<i>N</i>'-[1-(pyrazin-2-yl)ethylidene]benzohydrazidato}cadmium(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.66540(10)
_cell_length_b                   17.63940(18)
_cell_length_c                   10.88800(11)
_cell_measurement_reflns_used    31744
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      76.4730
_cell_measurement_theta_min      2.4830
_cell_volume                     2432.49(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
<i>SHELXP</i> (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      108(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36223
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.230
_diffrn_reflns_theta_min         5.014
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    7.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.988
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1131 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013).
;
_refine_ls_abs_structure_Flack   -0.012(4)
_refine_ls_extinction_coef       0.00067(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2475
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0473P)^2^+1.8799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                2458
_reflns_number_total             2475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5004sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               2243731
_cod_database_fobs_code          2243731
_shelx_estimated_absorpt_t_min   0.461
_shelx_estimated_absorpt_t_max   0.580
_shelx_hkl_checksum              48301
_shelx_res_checksum              23353