Syntheses, structures and luminescence properties of three metal‒organic frameworks based on 5-(4-(2H-tetrazol-5-yl)phenoxy)isophthalic acid
He, Hongming; Sun, Fuxing; Su, Hongmin; Jia, Jiangtao; Li, Qin; Zhu, Guangshan; CrystEngComm 16 (2014) 339–; doi:10.1039/c3ce41764f

data_7213751
_publ_section_title
;
 Syntheses, structures and luminescence properties of three metal--organic
 frameworks based on 5-(4-(2H-tetrazol-5-yl)phenoxy)isophthalic acid
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              339
_journal_paper_doi               10.1039/c3ce41764f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C15 H7 Cd2 N4 O8, O'
_chemical_formula_sum            'C15 H7 Cd2 N4 O9'
_chemical_formula_weight         612.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                90.7260(10)
_cell_angle_beta                 100.2520(10)
_cell_angle_gamma                105.2650(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1794(9)
_cell_length_b                   9.4600(9)
_cell_length_c                   11.1538(10)
_cell_measurement_temperature    293(2)
_cell_volume                     917.66(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4689
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  0.7169
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0267P)^2^+1.2243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                2763
_reflns_number_total             3216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41764f.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213751