Chiral crystallization of a zinc(II) complex
Noor, Shabana; Suda, Shintaro; Haraguchi, Tomoyuki; Khatoon, Fehmeeda; Akitsu, Takashiro; Acta Crystallographica Section E 77 (2021) 542–546; doi:10.1107/S2056989021003650

data_2243815
_publ_section_title
;
 Chiral crystallization of a zinc(II) complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              542
_journal_page_last               546
_journal_paper_doi               10.1107/S2056989021003650
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Zn (C22 H27 N3 O4)], C1 H4 O1'
_chemical_formula_moiety         'C22 H27 N3 O4 Zn, C1 H4 O1'
_chemical_formula_sum            'C23 H31 N3 O5 Zn'
_chemical_formula_weight         494.88
_chemical_name_systematic
'{6,6'-Dimethoxy-2,2'-[(4-azaheptane-1,7-diyl)bis(nitrilomethanylidyne)]diphenolato}zinc(II) methanol monosolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5937(6)
_cell_length_b                   11.4425(5)
_cell_length_c                   13.5794(5)
_cell_measurement_reflns_used    3270
_cell_measurement_temperature    293.(2)
_cell_measurement_theta_max      23.9291
_cell_measurement_theta_min      2.2147
_cell_volume                     2267.60(16)
_computing_cell_refinement
;
APEX3 (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
<i>shelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker APEXIII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28025
_diffrn_reflns_theta_full        31.24
_diffrn_reflns_theta_max         31.24
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.491
_exptl_crystal_size_min          0.454
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.466
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1852 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.006(5)
_refine_ls_extinction_coef       0.0091(12)
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         6099
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                4682
_reflns_number_total             6099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2006sup1.cif
_cod_data_source_block           I
_cod_database_code               2243815
_cod_database_fobs_code          2243815
_shelx_hkl_checksum              72453
_shelx_res_checksum              99655