Structural variations and photoluminescent properties of a series of metal-organic frameworks constructed from 5-(4-carboxybenzoylamino)-isophthalic acid
Zhao, Wen; Zhang, Li-Juan; Zhao, Xiao-Li; Journal of Solid State Chemistry 202 (2013) 250–256; doi:10.1016/j.jssc.2013.03.030

data_1562640
_publ_section_title
;
 Structural variations and photoluminescent properties of a series of
 metal-organic frameworks constructed from
 5-(4-carboxybenzoylamino)-isophthalic acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              250
_journal_page_last               256
_journal_paper_doi               10.1016/j.jssc.2013.03.030
_journal_volume                  202
_journal_year                    2013
_chemical_formula_sum            'C64 H60 Cd4.5 N7 O30'
_chemical_formula_weight         1912.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.7230(10)
_cell_angle_beta                 105.1510(10)
_cell_angle_gamma                101.6280(10)
_cell_formula_units_Z            2
_cell_length_a                   15.3042(7)
_cell_length_b                   15.5719(7)
_cell_length_c                   16.3522(8)
_cell_measurement_temperature    173(2)
_cell_volume                     3484.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40613
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.446
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1898
_refine_diff_density_max         1.845
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         12184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+14.5782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                11513
_reflns_number_total             12184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-250.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C64 H60 Cd4.50 N7 O30'
_cod_database_code               1562640