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_4516998
_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            'C20 H22 Cl Cu N3 O8'
_chemical_formula_weight         531.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.239(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3912(13)
_cell_length_b                   13.7749(9)
_cell_length_c                   13.1200(16)
_cell_measurement_reflns_used    5218
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2710
_cell_measurement_theta_min      3.4250
_cell_volume                     2170.8(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14755
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.958
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            darkblue
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       Block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0627P)^2^+3.2749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3245
_reflns_number_total             3847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b02779_si_002.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        2170.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516998
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              25349
_shelx_hkl_checksum              50640