Crystal structure of poly[hexa-μ-bro-mido-bis{2-[1-(py-ri-din-2-yl)ethyl-idene-amino]ethanol-ato}tetracopper(II)].
Traoré, Bocar; Diouf, Ngoné; Kébé, Momath; Guéye-Sylla, Rokhaya; Thiam, Ibrahima Elhadji; Diouf, Ousmane; Retailleau, Pascal; Gaye, Mohamed; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 133–136; doi:10.1107/S2056989023011040

data_2023004
_publ_section_title
;
 Crystal structure of
 poly[hexa-&#x3bc;-bro-mido-bis{2-[1-(py-ri-din-2-yl)ethyl-idene-amino]ethanol-ato}tetracopper(II)].
;
_journal_coeditor_code           EX2076
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              133
_journal_page_last               136
_journal_paper_doi               10.1107/S2056989023011040
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu4 Br6 (C9 H11 N2 O1)2]'
_chemical_formula_moiety         'C18 H22 Br6 Cu4 N4 O2'
_chemical_formula_sum            'C18 H22 Br6 Cu4 N4 O2'
_chemical_formula_weight         1060
_chemical_name_systematic
;
Poly[hexa-\m-bromido-bis{2-[1-(pyridin-2-yl)ethylideneamino]ethanolato}\
tetracopper(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.896(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1656(12)
_cell_length_b                   7.7041(3)
_cell_length_c                   16.5664(8)
_cell_measurement_reflns_used    8413
_cell_measurement_temperature    291.80(11)
_cell_measurement_theta_max      28.6150
_cell_measurement_theta_min      2.6310
_cell_volume                     2762.1(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)
;
_computing_data_reduction
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CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)
;
_computing_molecular_graphics
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Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
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Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> 1.3 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      292.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40718
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.459
_exptl_absorpt_coefficient_mu    11.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.969
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0406P)^2^+3.9895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                4912
_reflns_number_total             5446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2076sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023004.cif.'
_cod_database_code               2023004
_shelx_estimated_absorpt_t_min   0.202
_shelx_estimated_absorpt_t_max   0.386
_shelx_hkl_checksum              38885
_shelx_res_checksum              5654