A series of lanthanide‒organic frameworks possessing arrays of 2D intersecting channels within a 3D pillar-supported packed double-decker network and Co2±induced luminescence modulation
Liu, Yen-Hsiang; Chien, Po-Hsiu; CrystEngComm 16 (2014) 8852–; doi:10.1039/C4CE00461B

data_7217225
_publ_section_title
;
 A series of lanthanide--organic frameworks possessing arrays of 2D
 intersecting channels within a 3D pillar-supported packed double-decker
 network and Co2+-induced luminescence modulation
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8852
_journal_paper_doi               10.1039/C4CE00461B
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H34 Ce2 N2 O15, C3 H7 N O'
_chemical_formula_sum            'C45 H41 Ce2 N3 O16'
_chemical_formula_weight         1160.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_date             2013-09-04T09:37:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.577(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4818(14)
_cell_length_b                   21.763(3)
_cell_length_c                   16.509(2)
_cell_measurement_reflns_used    3643
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.3667
_cell_measurement_theta_min      2.5031
_cell_measurement_wavelength     0.71073
_cell_volume                     4359.2(9)
_computing_cell_refinement       'SAINT V7.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SAINT V7.34A integration software'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.723292E-1
_diffrn_orient_matrix_UB_12      0.517683E-1
_diffrn_orient_matrix_UB_13      0.453851E-1
_diffrn_orient_matrix_UB_21      -0.38905E-1
_diffrn_orient_matrix_UB_22      -0.527401E-1
_diffrn_orient_matrix_UB_23      -0.114976E-2
_diffrn_orient_matrix_UB_31      0.466904E-1
_diffrn_orient_matrix_UB_32      -0.546429E-1
_diffrn_orient_matrix_UB_33      0.426948E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13862
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.14
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        (SADABS- Sheldrick, 2003)
Comment on transmission values: The program SADABS (v2.06) outputs
the ratio of minimum to maximum apparent transmission (0.692538).
We have set T(max) to the expected value, i.e. exp(-r_min*mu) and we
calculate T(min) from the minimum to maximum apparent transmission
given by SADABS.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.888
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+23.2698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                2478
_reflns_number_total             3932
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00461b2.cif
_cod_data_source_block           c2c
_cod_depositor_comments          'Adding full bibliography for 7217225.cif.'
_cod_original_cell_volume        4359.0(10)
_cod_database_code               7217225