A new two-dimensional folding sheet-like coordination polymer assembled from cadmium(II) and (<i>S</i>)-2-(benzylamino)succinic acid: synthesis, structure and properties
Liu, Yan; Zhang, Hong-Tao; Acta Crystallographica Section C 77 (2021) 770–776; doi:10.1107/S2053229621011578

data_2022510
_publ_section_title
;
 A new two-dimensional folding sheet-like coordination polymer assembled
 from cadmium(II) and (<i>S</i>)-2-(benzylamino)succinic acid: synthesis,
 structure and properties
;
_journal_coeditor_code           YP3220
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              770
_journal_page_last               776
_journal_paper_doi               10.1107/S2053229621011578
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_iupac          '[Cd (C11 H11 N O4) (H2 O1)2], H2 O'
_chemical_formula_moiety         'C11 H15 Cd N O6, H2 O'
_chemical_formula_sum            'C11 H17 Cd N O7'
_chemical_formula_weight         387.65
_chemical_name_systematic
'Poly[[diaqua[\m~3~-(<i>S</i>)-2-(benzylamino)succinato-\k^4^<i>N</i>,<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^4^]cadmium(II)] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.025(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8737(9)
_cell_length_b                   8.3842(13)
_cell_length_c                   13.788(2)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.85
_cell_volume                     676.40(18)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0341
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         1.483
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.9077
_exptl_absorpt_correction_T_min  0.7649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       stick
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.729
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1034 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0280P)^2^+0.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                2618
_reflns_number_total             2952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3220sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        676.39(18)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022510
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.906
_shelx_hkl_checksum              34844
_shelx_res_checksum              25780
_cod_database_fobs_code 2022510