Hydrothermal syntheses of a series of cluster-based micro-porous luminescent cadmium(ii) metal‒organic frameworks with 4-amino-benzene-1,2,4-triazole: topological diversity, gas absorption and photo-luminescent characterization
Xu, Yao Yao; Wu, Xiang Xia; Wang, You You; Su, Xiu Mei; Liu, Shi Xin; Zhu, Zhao Zhou; Ding, Bin; Wang, Ying; Huo, Jian Zhong; Du, Gui Xiang; RSC Advances 4 (2014) 25172–; doi:10.1039/c4ra03077j

data_7235677
_publ_section_title
;
 Hydrothermal syntheses of a series of cluster-based micro-porous
 luminescent cadmium(ii) metal--organic frameworks with
 4-amino-benzene-1,2,4-triazole: topological diversity, gas absorption and
 photo-luminescent characterization
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              25172
_journal_paper_doi               10.1039/c4ra03077j
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C16 H16 Br4 Cd2 N8, 1.05(H2 O)'
_chemical_formula_sum            'C16 H16 Br4 Cd2 N8 O1.05'
_chemical_formula_weight         881.55
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.161(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.460(10)
_cell_length_b                   8.626(2)
_cell_length_c                   14.826(4)
_cell_measurement_reflns_used    1055
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.42
_cell_volume                     4856(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14143
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    8.360
_exptl_absorpt_correction_T_max  0.5544
_exptl_absorpt_correction_T_min  0.4886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3299
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0124P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                2741
_reflns_number_total             4589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03077j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235677