Metal-organic Framework with 9-Phenylcarbazole Moiety as a Fluorescent Tag for Picric Acid Explosive Detection: Collaborating Electron Transfer, Hydrogen Bonding and Size Matching
Jiang, Xiaoli; Liu, Yanhong; Wu, Pengyan; Wang, Lei; Wang, Qiyuan; Zhu, Guangzhou; Li, Xiu-Ling; Jian, Wang; RSC Advances 4 (2014) 47357–47360; doi:10.1039/C4RA07067D

data_7218150
_publ_section_title
;
 Metal-organic Framework with 9-Phenylcarbazole Moiety as a Fluorescent
 Tag for Picric Acid Explosive Detection: Collaborating Electron Transfer,
 Hydrogen Bonding and Size Matching
;
_journal_issue                   88
_journal_name_full               'RSC Advances'
_journal_page_first              47357
_journal_page_last               47360
_journal_paper_doi               10.1039/C4RA07067D
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C20 H11 N O8.5 Zn'
_chemical_formula_weight         466.67
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 125.847(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.951(3)
_cell_length_b                   11.8662(14)
_cell_length_c                   20.436(4)
_cell_measurement_temperature    296(2)
_cell_volume                     5101.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23575
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.003
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1969P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2750
_reflns_number_gt                2786
_reflns_number_total             4481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07067d2.cif
_cod_data_source_block           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 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        5101.1(13)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C20 H11 N O8.50 Zn'
_cod_database_code               7218150