Adsorption and Luminescence Properties of First 2D-Cadmium MOF and Gismondine-Like Zinc Coordination Network Based on N-(2-tetrazolethyl)-4'-Glycine Linker
Salinas-Castillo, Alfonso; Calahorro, Antonio Jesús; Briones Gil, David; Fairen-Jimenez, David; gandara, felipe; Mendicute-Fierro, Claudio; Seco, José M; Perez-Mendoza, Manuel; Fernández, Belén; Rodriguez-Dieguez, Antonio; New J. Chem. 39 (2015) 3982–3986; doi:10.1039/C5NJ00011D

data_7054705
_publ_section_title
;
 Adsorption and Luminescence Properties of First 2D-Cadmium MOF and
 Gismondine-Like Zinc Coordination Network Based on
 N-(2-tetrazolethyl)-4'-Glycine Linker
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3982
_journal_page_last               3986
_journal_paper_doi               10.1039/C5NJ00011D
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C5 H9 Cd N5 O3'
_chemical_formula_weight         299.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-03 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.874(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.628(3)
_cell_length_b                   7.5600(12)
_cell_length_c                   14.269(2)
_cell_measurement_reflns_used    3492
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.52
_cell_volume                     1742.5(5)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4393
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+5.5255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                1450
_reflns_number_total             1520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00011d2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1742.4(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7054705