Two unprecedented strontium(ii) and cadmium(ii) MOFs constructed from 2-naphthyl imidazole dicarboxylate ligand
Guo, Mengwei; Chen, Nan; Yue, Zhifang; Zhang, Yu; Li, Gang; CrystEngComm 14 (2012) 4955–; doi:10.1039/c2ce25314c

data_7208252
_publ_section_title
;
 Two unprecedented strontium(ii) and cadmium(ii) MOFs constructed from
 2-naphthyl imidazole dicarboxylate ligand
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4955
_journal_paper_doi               10.1039/c2ce25314c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C17 H14 Cd N2 O5'
_chemical_formula_weight         438.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.658(3)
_cell_length_b                   22.658(3)
_cell_length_c                   14.766(4)
_cell_measurement_temperature    296(2)
_cell_volume                     7581(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.8070
_exptl_absorpt_correction_T_min  0.7815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1658P)^2^+33.3532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2419
_reflns_number_gt                2376
_reflns_number_total             3329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25314c.txt
_cod_data_source_block           polymer_2
_cod_original_cell_volume        7580(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7208252