A luminescent cadmium(ii) metal‒organic framework based on a triazolate‒carboxylate ligand exhibiting selective gas adsorption and guest-dependent photoluminescence properties
Zhu, Ai-Xin; Qiu, Zhen-Zhe; Yang, Li-Bo; Fang, Xiao-Dan; Chen, Si-Jin; Xu, Quan-Qing; Li, Qiu-Xia; CrystEngComm 17 (2015) 4787–; doi:10.1039/C5CE00405E

data_7220568
_publ_section_title
;
 A luminescent cadmium(ii) metal--organic framework based on a
 triazolate--carboxylate ligand exhibiting selective gas adsorption and
 guest-dependent photoluminescence properties
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4787
_journal_paper_doi               10.1039/C5CE00405E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C28.5 H25.5 Cd2 Cl N9.5 O8.5'
_chemical_formula_weight         897.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-19 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.786(5)
_cell_length_b                   21.045(4)
_cell_length_c                   7.4123(15)
_cell_measurement_temperature    293(2)
_cell_volume                     4022.4(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            27144
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.7359
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
The 164 electrons were removed from the unit-cell 
contents by using SQUEEZE process, which is equivalent
to 20.5 electrons per asymmetric unit. As the formula 
unit is composed of two asymmetric units, this implies 
that 41 electrons should be associated with the 
disordered solvent. The total electrons (40 electrons)
with the contribution of disorder solvents
including 0.5 DMF and two water molecules are 
consistent with the SQUEEZE results.
;
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0498P)^2^+11.6548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                3338
_reflns_number_total             4047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00405e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220568.cif.
;
_cod_original_cell_volume        4022.3(14)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C28.50 H25.5 Cd2 Cl N9.50 O8.50'
_cod_database_code               7220568