Novel metal-organic framework with tunable fluorescence property: supramolecular signaling platform for polynitrophenolics.
Venkateswarulu, M.; Pramanik, Avijit; Koner, Rik Rani; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6348–6352; doi:10.1039/c5dt00489f

data_7034190
_publ_section_title
;
 Novel metal-organic framework with tunable fluorescence property:
 supramolecular signaling platform for polynitrophenolics.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6348
_journal_page_last               6352
_journal_paper_doi               10.1039/c5dt00489f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C45 H30 Cd2.5 N2 O13'
_chemical_formula_weight         1087.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2015-01-12 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.061(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6163(3)
_cell_length_b                   23.1639(4)
_cell_length_c                   15.7113(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5057.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47958
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.103
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_refine_diff_density_max         1.117
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         10323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0881P)^2^+2.9047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                8303
_reflns_number_total             10323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00489f2.cif
_cod_data_source_block           mof3-venkylt
_cod_depositor_comments          'Adding full bibliography for 7034190.cif.'
_cod_original_cell_volume        5057.30(19)
_cod_original_formula_sum        'C45 H30 Cd2.50 N2 O13'
_cod_database_code               7034190