Studying anion-dependent paradoxically fluorescent Cu(II) complexes bearing a pyridine-decorated tetradentate half-salamo-like ligand
Han, Xiu-Juan; Li, Ruo-Yu; Yue, Yong-Ning; Zhang, Yang; Dong, Wen-Kui; Inorganica Chimica Acta 529 (2022) 120634–; doi:10.1016/j.ica.2021.120634

data_1566009
_publ_section_title
;
 Studying anion-dependent paradoxically fluorescent Cu(II) complexes
 bearing a pyridine-decorated tetradentate half-salamo-like ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120634
_journal_paper_doi               10.1016/j.ica.2021.120634
_journal_volume                  529
_journal_year                    2022
_chemical_formula_moiety         'C15 H13 Br Cu N4 O5'
_chemical_formula_sum            'C15 H13 Br Cu N4 O5'
_chemical_formula_weight         472.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 93.703(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1814(3)
_cell_length_b                   11.8905(3)
_cell_length_c                   13.7196(3)
_cell_measurement_reflns_used    6263
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.00
_cell_measurement_theta_min      5.25
_cell_volume                     1657.45(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19617
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.170
_diffrn_reflns_theta_min         4.926
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.029
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0928 before and 0.0657 after correction. The Ratio of minimum to maximum transmission is 0.8136. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            brown-gray
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0235P)^2^+1.7579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2674
_reflns_number_total             3251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2022-529-120634.cif
_cod_data_source_block           2
_cod_database_code               1566009
_shelx_estimated_absorpt_t_max   0.608
_shelx_estimated_absorpt_t_min   0.539
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C12(H12), C13(H13), C15(H15)
;
_shelx_res_checksum              84845
_shelx_hkl_checksum              96454