Construction of a series of metal‒organic frameworks based on novel flexible ligand 4-carboxy-1-(3,5-dicarboxy-benzyl)-pyridinium chloride and selective d-block metal ions: crystal structures and photoluminescence
Li, Hai-Yang; Cao, Li-Hui; Wei, Yong-Li; Xu, Hong; Zang, Shuang-Quan; CrystEngComm 17 (2015) 6297–; doi:10.1039/C5CE01008J

data_7220968
_publ_section_title
;
 Construction of a series of metal--organic frameworks based on novel
 flexible ligand 4-carboxy-1-(3,5-dicarboxy-benzyl)-pyridinium chloride
 and selective d-block metal ions: crystal structures and
 photoluminescence
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6297
_journal_paper_doi               10.1039/C5CE01008J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C15 H9 Cd N O6, H2 O'
_chemical_formula_sum            'C15 H11 Br0 Cd N O7'
_chemical_formula_weight         429.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-29 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0363(4)
_cell_length_b                   7.7794(2)
_cell_length_c                   20.1494(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2670.44(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6841
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95884
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+5.7856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                1873
_reflns_number_total             2349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01008j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7220965--7220971.cif.'
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               7220968