A series of Zn(ii) and Cd(ii) coordination compounds based on 4-(4H-1,2,4-triazol-4-yl)benzoic acid: synthesis, structure and photoluminescence properties
Yang, Li-Bo; Wang, Hong-Can; Fang, Xiao-Dan; Chen, Si-Jin; Xu, Quan-Qing; Zhu, Ai-Xin; Yang, Zhi; CrystEngComm 18 (2016) 130–; doi:10.1039/C5CE01815C

data_7223180
_publ_section_title
;
 A series of Zn(ii) and Cd(ii) coordination compounds based on
 4-(4H-1,2,4-triazol-4-yl)benzoic acid: synthesis, structure and
 photoluminescence properties
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              130
_journal_paper_doi               10.1039/C5CE01815C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C21 H26.2 Cd N7 O8.6'
_chemical_formula_weight         626.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           30
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2bc'
_symmetry_space_group_name_H-M   'P n c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-17 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3848(17)
_cell_length_b                   14.808(3)
_cell_length_c                   11.494(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1427.1(5)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11581
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.8090
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
Highly Disordered solvent (DMF and H~2~O) molecules were not determined and 
the contributions of these disordered solvent molecules to 
the scattering values have been removed by using the PLATON SQUEEZE 
program. TGA and elemental analyses reveal that it contains one DMF and 
3.6 water molecules per molecular unit. Then, the formula can be get 
as [Cd(C~18~H~12~N~6~O~4~)].DMF.3.6H~2~O. 

;
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0519P)^2^+0.0538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2393
_reflns_number_total             2797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01815c2.cif
_cod_data_source_block           5
_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 7223177--7223183.cif.
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_cod_original_sg_symbol_H-M      Pnc2
_cod_database_code               7223180