Diverse Cd(II) compounds based on N-benzoyl-L-glutamic acid and N-donor ligands: Structures and photoluminescent properties
Ma, Ning; Guo, Wei-Ying; Song, Hui-Hua; Yu, Hai-Tao; Journal of Solid State Chemistry 233 (2016) 381–389; doi:10.1016/j.jssc.2015.11.010

data_1561645
_publ_section_title
;
 Diverse Cd(II) compounds based on N-benzoyl-L-glutamic acid and N-donor
 ligands: Structures and photoluminescent properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              381
_journal_page_last               389
_journal_paper_doi               10.1016/j.jssc.2015.11.010
_journal_volume                  233
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C32 H29 Cd N5 O6, 3(H2 O)'
_chemical_formula_sum            'C32 H35 Cd N5 O9'
_chemical_formula_weight         746.05
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1277(2)
_cell_length_b                   14.1531(3)
_cell_length_c                   24.0109(4)
_cell_measurement_reflns_used    5780
_cell_measurement_temperature    99.95(18)
_cell_measurement_theta_max      28.9180
_cell_measurement_theta_min      3.3370
_cell_volume                     3101.85(11)
_computing_cell_refinement       'CrysAlisPro, Agilent'
_computing_data_collection       'CrysAlisPro, Agilent'
_computing_data_reduction        'CrysAlisPro, Agilent'
_computing_molecular_graphics    'CrysAlisPro, Agilent'
_computing_publication_material  'CrysAlisPro, Agilent'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99.95(18)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11628
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  5
_diffrn_standards_number         12091
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.8805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.054(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.5168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                5874
_reflns_number_total             6423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-233-381.cif
_cod_data_source_block           exp_133
_cod_original_cell_volume        3101.84(11)
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1561645