Copper(II), Zinc(II), and Cadmium(II) Formylbenzoate Complexes: Reactivity and Emission Properties.
Nath, Jitendra; Tarai, Arup; Baruah, Jubaraj B.; ACS omega 4 (2019) 18444–18455; doi:10.1021/acsomega.9b02779

data_4516996
_publ_section_title
;
 Copper(II), Zinc(II), and Cadmium(II) Formylbenzoate Complexes:
 Reactivity and Emission Properties.
;
_journal_issue                   19
_journal_name_full               'ACS omega'
_journal_page_first              18444
_journal_page_last               18455
_journal_paper_doi               10.1021/acsomega.9b02779
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C28 H18 N2 O6 Zn'
_chemical_formula_sum            'C28 H18 N2 O6 Zn'
_chemical_formula_weight         543.81
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 101.225(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.8777(6)
_cell_length_c                   16.9569(6)
_cell_measurement_reflns_used    3726
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.58
_cell_measurement_theta_min      2.48
_cell_volume                     2394.72(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
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_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4237
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_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2980
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b02779_si_002.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4516996
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29875
_shelx_hkl_checksum              2156