Syntheses, crystal structures and Hirshfeld surface analysis of (<i>Z</i>)-3-[(3-acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal and a novel Zn^II^ complex
Jiang, Tan-Lin; Li, Wei-Zhou; Gao, Qi-Feng; Tan, Deng-Feng; Pang, Jin-Ying; Zhang, Shu-Hua; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622000924

data_2022530
_publ_section_title
;
 Syntheses, crystal structures and Hirshfeld surface analysis of
 (<i>Z</i>)-3-[(3-acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal and a
 novel Zn^II^ complex
;
_journal_coeditor_code           LF3125
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622000924
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
'[Zn2 (C11 H8 Br N O3) (C2 H3 O2)2 (C4 H9 N O)]'
_chemical_formula_moiety         'C19 H23 Br N2 O8 Zn2'
_chemical_formula_sum            'C19 H23 Br N2 O8 Zn2'
_chemical_formula_weight         618.04
_chemical_name_systematic
Di-\m-acetato-1:2\k^4^<i>O</i>:<i>O</i>'-(\m-2-acetyl-6-{[(<i>Z</i>)-2-bromo-3-oxoprop-1-en-1-yl]azanidyl}phenolato-1\k^2^<i>O</i>^1^,<i>O</i>^2^:2\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^6^)(<i>N</i>,<i>N</i>-dimethyl-acetamide-1\k<i>O</i>)dizinc(II)
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                87.217(8)
_cell_angle_beta                 89.232(7)
_cell_angle_gamma                83.518(7)
_cell_formula_units_Z            2
_cell_length_a                   8.0300(5)
_cell_length_b                   10.1184(10)
_cell_length_c                   14.4723(14)
_cell_measurement_reflns_used    2035
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2190
_cell_measurement_theta_min      3.7380
_cell_volume                     1166.95(18)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015) and OLEX2 (Dolomanov <i>et
al.</i>,  2009)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0233
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Rigaku OD SuperNova Single source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7311
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         3.336
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.814
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0366P)^2^+0.1413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3027
_reflns_number_total             4142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3125sup1.cif
_cod_data_source_block           px2
_cod_database_code               2022530
_shelx_estimated_absorpt_t_min   0.501
_shelx_estimated_absorpt_t_max   0.803
_shelx_hkl_checksum              32461
_shelx_res_checksum              54663
_shelxl_version_number           2.014
_cod_database_fobs_code 2022530