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_4516995
_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_sum            'C28 H20 Cu N2 O7'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.735(5)
_cell_angle_beta                 93.637(5)
_cell_angle_gamma                107.559(5)
_cell_formula_units_Z            2
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_cell_length_c                   15.3411(9)
_cell_measurement_reflns_used    3664
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.7543
_cell_measurement_theta_min      2.9844
_cell_volume                     1192.67(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         2.990
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       needle
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.124
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0767
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_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^)+(0.0800P)^2^+3.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3705
_reflns_number_total             4317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b02779_si_002.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        1192.68(12)
_cod_database_code               4516995
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15613
_shelx_hkl_checksum              34660