Synthesis, structure and photoluminescence properties of a three-dimensional cadmium(II) (4,5)-connected coordination network
Li, Ni-Ya; Liu, Dong; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618015073

data_2021331
_publ_section_title
;
 Synthesis, structure and photoluminescence properties of a
 three-dimensional cadmium(II) (4,5)-connected coordination network
;
_journal_coeditor_code           QS3076
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618015073
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd2 (C14 H8 O5)2 (C12 H10 N2)]'
_chemical_formula_moiety         'C40 H26 Cd2 N2 O10'
_chemical_formula_sum            'C40 H26 Cd2 N2 O10'
_chemical_formula_weight         919.44
_chemical_name_systematic
Poly[[\m~2~-<i>trans</i>-1,2-bis(pyridin-3-yl)ethylene-\k^2^<i>N</i>:<i>N</i>']bis(\m~4~-4,4'-oxydibenzoato-\k^6^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>'',<i>O</i>''')dicadmium(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                84.85(3)
_cell_angle_beta                 85.98(3)
_cell_angle_gamma                83.70(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6924(15)
_cell_length_b                   10.128(2)
_cell_length_c                   12.240(2)
_cell_measurement_reflns_used    17558
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.538
_cell_measurement_theta_min      3.063
_cell_volume                     942.3(3)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 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  0.0156
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17558
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         3.063
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0229P)^2^+0.3899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                4065
_reflns_number_total             4296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3076sup1.cif
_cod_data_source_block           I
_cod_database_code               2021331
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.833
_shelx_hkl_checksum              91857
_shelx_res_checksum              62653
_cod_database_fobs_code 2021331