Unravelling the Chemistry of the [Cu(4,7-Dichloroquinoline)2Br2]2 Dimeric Complex through Structural Analysis: A Borderline Ligand Field Case
Finocchio, Giada; Rizzato, Silvia; Macetti, Giovanni; Tusha, Gers; Lo Presti, Leonardo; Crystals 10 (2020) 477–; doi:10.3390/cryst10060477

data_1558500
_publ_section_title
;
 Unravelling the Chemistry of the [Cu(4,7-Dichloroquinoline)2Br2]2 Dimeric
 Complex through Structural Analysis: A Borderline Ligand Field Case
;
_journal_issue                   6
_journal_name_full               Crystals
_journal_page_first              477
_journal_paper_doi               10.3390/cryst10060477
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C36 H20 Br3.77 Cl8 Cu2 N4'
_chemical_formula_sum            'C36 H20 Br3.77 Cl8 Cu2 N4'
_chemical_formula_weight         1220.83
_chemical_name_common            '4,7-dichloroquinoline copper bromide comp'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2019-07-09
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                82.325(2)
_cell_angle_beta                 89.994(2)
_cell_angle_gamma                81.179(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8673(5)
_cell_length_b                   11.0031(7)
_cell_length_c                   11.7131(6)
_cell_measurement_reflns_used    1527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.223
_cell_measurement_theta_min      2.400
_cell_volume                     992.76(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2005)'
_computing_molecular_graphics    'Diamond 3.0 (Brandenburg, 2004)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81711
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.293
_diffrn_reflns_theta_min         1.755
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.438
_exptl_absorpt_correction_T_max  0.4468
_exptl_absorpt_correction_T_min  0.3377
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS-2014/5, Bruker'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       prism
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         16169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0348P)^2^+0.2044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13645
_reflns_number_total             16169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cdcqb.cif
_cod_data_source_block           CDCQB
_cod_database_code               1558500
_shelx_res_checksum              63499
_shelx_hkl_checksum              56303