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_1561648
_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         'C25 H27 Cd N3 O6, 2(H2 O)'
_chemical_formula_sum            'C25 H31 Cd N3 O8'
_chemical_formula_weight         613.93
_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                   9.6731(2)
_cell_length_b                   12.1375(3)
_cell_length_c                   22.6012(6)
_cell_measurement_reflns_used    3403
_cell_measurement_temperature    99.97(16)
_cell_measurement_theta_max      28.5230
_cell_measurement_theta_min      3.4740
_cell_volume                     2653.54(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      99.97(16)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6957
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  5
_diffrn_standards_number         7963
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.9575
_exptl_absorpt_correction_T_min  0.9176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+0.5584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                4202
_reflns_number_total             4645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-233-381.cif
_cod_data_source_block           exp_135
_cod_original_cell_volume        2653.56(11)
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1561648