A new twofold interpenetrated two-dimensional cadmium(II) coordination polymer constructed from 2,2'-(benzene-1,4-dicarboxamido)dipropionate
Zhang, Hong-Tao; Wang, Xiao-Long; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618013967

data_2021303
_publ_section_title
;
 A new twofold interpenetrated two-dimensional cadmium(II) coordination
 polymer constructed from 2,2'-(benzene-1,4-dicarboxamido)dipropionate
;
_journal_coeditor_code           SK3708
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618013967
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_formula_iupac          '[Cd2 (C14 H14 N2 O6)2 (H2 O)4], 3H2 O'
_chemical_formula_moiety         'C28 H36 Cd2 N4 O16, 3(H2 O)'
_chemical_formula_sum            'C28 H42 Cd2 N4 O19'
_chemical_formula_weight         963.45
_chemical_name_systematic
;Poly[[tetraaquabis[\m~3~-(2<i>R</i>,2'<i>R</i>)-2,2'-(benzene-1,4-dicarboxamido)dipropionato-\k^5^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''':<i>O</i>'']dicadmium(II)]
trihydrate]
;
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   '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                 106.177(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2072(8)
_cell_length_b                   15.0256(13)
_cell_length_c                   13.6139(12)
_cell_measurement_reflns_used    8708
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.67
_cell_volume                     1808.8(3)
_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_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Bruker APEXII phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23758
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.557
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.6673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       sheet
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.409
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2353 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.005(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                6414
_reflns_number_total             7584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3708sup1.cif
_cod_data_source_block           I
_cod_database_code               2021303
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              24984
_shelx_res_checksum              38270
_cod_database_fobs_code 2021303