A new three-dimensional twofold interpenetrated cadmium(II) metal–organic framework: synthesis, structure and photoluminescence properties
Zhang, Hong-Tao; Wang, Xiao-Long; Acta Crystallographica Section C 77 (2021) 691–697; doi:10.1107/S2053229621010524

data_2022572
_publ_section_title
;
 A new three-dimensional twofold interpenetrated cadmium(II)
 metal--organic framework: synthesis, structure and photoluminescence
 properties
;
_journal_coeditor_code           LF3123
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              691
_journal_page_last               697
_journal_paper_doi               10.1107/S2053229621010524
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_iupac          '[Cd2 (C14 H14 N2 O6)2 (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C28 H34 Cd2 N4 O15, 2(H2 O)'
_chemical_formula_sum            'C28 H38 Cd2 N4 O17'
_chemical_formula_weight         927.42
_chemical_name_systematic
'Poly[[triaqua(\m~4~-(2<i>R</i>,2'<i>R</i>)-2,2'-{[1,4-phenylenebis(carbonyl)]bis(azanediyl)}dipropionato-\k^7^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^4'^,<i>O</i>^4''^)(\m~3~-(2<i>R</i>,2'<i>R</i>)-2,2'-{[1,4-phenylenebis(carbonyl)]bis(azanediyl)}dipropionato-\k^3^<i>O</i>^1^:<i>O</i>^4^:<i>O</i>^4^)dicadmium(II)] dihydrate]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8013(8)
_cell_length_b                   14.5077(8)
_cell_length_c                   17.1208(10)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.36
_cell_volume                     3428.0(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0277
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.840
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.399
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3249 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_coef       0.00043(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0226P)^2^+0.6407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                7587
_reflns_number_total             7906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3123sup1.cif
_cod_data_source_block           I
_cod_database_code               2022572
_shelx_estimated_absorpt_t_min   0.673
_shelx_estimated_absorpt_t_max   0.876
_shelx_hkl_checksum              22359
_shelx_res_checksum              39050
_cod_database_fobs_code 2022572