Effect of chalcogen bond on the packing and coordination geometry in hybrid organic-inorganic Cu(II) networks.
Parisi, Emmanuele; CARELLA, Antonio; Borbone, Fabio; Gentile, Francesco Silvio; Centore, Roberto; Chiarella, Fabio; CrystEngComm  (2022) –; doi:10.1039/D2CE00069E

data_7244590
_publ_section_title
;
 Effect of chalcogen bond on the packing and coordination geometry in
 hybrid organic-inorganic Cu(II) networks.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00069E
_journal_year                    2022
_chemical_formula_moiety         'C12 H8 Br2 Cu N4 Se2'
_chemical_formula_sum            'C12 H8 Br2 Cu N4 Se2'
_chemical_formula_weight         589.50
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                94.514(10)
_cell_angle_beta                 109.679(9)
_cell_angle_gamma                102.793(11)
_cell_formula_units_Z            2
_cell_length_a                   8.4870(10)
_cell_length_b                   9.5870(12)
_cell_length_c                   10.3190(8)
_cell_measurement_reflns_used    277
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.365
_cell_measurement_theta_min      2.897
_cell_volume                     760.13(16)
_computing_cell_refinement
;
Dirax/lsq (Duisenberg <i>et al.</i>, 2000)
;
_computing_data_collection       '<i>Collect</i> (Nonius, 1999)'
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and 
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type
;
Bruker-Nonius 95mm CCD camera on \k-goniostat
;
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9198
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.283
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.477
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
<i>SADABS</i> (Bruker, 2001)
;
_exptl_crystal_colour            'DARK BROWN'
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_description       LOZENGE
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       0.0060(9)
_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   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0454P)^2^+10.9147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2634
_reflns_number_total             3438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00069e2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;

2025-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         294.75
_cod_original_formula_moiety         'C6 H4 Br Cu0.50 N2 Se'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        760.13(15)
_cod_original_formula_sum        'C6 H4 Br Cu0.50 N2 Se'
_cod_database_code               7244590
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.108
_shelx_estimated_absorpt_t_max   0.393
_shelx_res_checksum              17632