A pair of novel Cd(II) enantiomers based on lactate derivatives: Synthesis, crystal structures and properties
Xu, Zhong-Xuan; Ao, Ke-Hou; Zhang, Jian; Journal of Solid State Chemistry 241 (2016) 105–109; doi:10.1016/j.jssc.2016.06.001

data_1561407
_publ_section_title
;
 A pair of novel Cd(II) enantiomers based on lactate derivatives:
 Synthesis, crystal structures and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              105
_journal_page_last               109
_journal_paper_doi               10.1016/j.jssc.2016.06.001
_journal_volume                  241
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_sum            'C36 H31 Cd2.5 N5 O16.5'
_chemical_formula_weight         1078.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.753(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.6433(8)
_cell_length_b                   13.3904(4)
_cell_length_c                   15.1209(5)
_cell_measurement_reflns_used    4622
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9110
_cell_measurement_theta_min      3.4050
_cell_volume                     5186.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10724
_diffrn_reflns_point_group_measured_fraction_full 0.781
_diffrn_reflns_point_group_measured_fraction_max 0.746
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.337
_diffrn_reflns_theta_min         3.451
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Empirical absorption'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 2086 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7896
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.468
_reflns_Friedel_fraction_full    0.542
_reflns_Friedel_fraction_max     0.498
_reflns_number_gt                7300
_reflns_number_total             7896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-241-105.cif
_cod_data_source_block           1-D
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C36 H31 Cd2.50 N5 O16.50'
_cod_database_code               1561407
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80898
_shelx_hkl_checksum              29887