A new Cd(ii)-based metal‒organic framework for highly sensitive fluorescence sensing of nitrobenzene
Xia, Yu-Pei; Li, Yun-Wu; Li, Da-Cheng; Yao, Qing-Xia; Du, Yu-Chang; Dou, Jian-Min; CrystEngComm 17 (2015) 2459–; doi:10.1039/C5CE00162E

data_7219603
_publ_section_title
;
 A new Cd(ii)-based metal--organic framework for highly sensitive
 fluorescence sensing of nitrobenzene
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2459
_journal_paper_doi               10.1039/C5CE00162E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C21 H23 Cd2 N5 O12'
_chemical_formula_weight         762.24
_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
;
2015-02-14 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 126.661(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.286(2)
_cell_length_b                   17.2577(16)
_cell_length_c                   18.2221(17)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2725
_cell_measurement_theta_min      2.1945
_cell_volume                     5874.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1497
_diffrn_reflns_av_sigmaI/netI    0.1579
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14727
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     1082
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                2590
_reflns_number_total             5185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00162e2.cif
_cod_data_source_block           XYP-1
_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.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219603.cif.
;
_cod_original_cell_volume        5874.1(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219603