ROD-8, a rod MOF with a pyrene-cored tetracarboxylate linker: framework disorder, derived nets and selective gas adsorption
Li, Ru-Jin; Li, Mian; Zhou, Xiao-Ping; Ng, Seik Weng; O'Keeffe, Michael; Li, Dan; CrystEngComm 16 (2014) 6291–; doi:10.1039/c4ce00279b

data_7215243
_publ_section_title
;
 ROD-8, a rod MOF with a pyrene-cored tetracarboxylate linker: framework
 disorder, derived nets and selective gas adsorption
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6291
_journal_paper_doi               10.1039/c4ce00279b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C44 H26 Cd2 O10, C3 H7 N O'
_chemical_formula_sum            'C49 H37 Cd2 N O12'
_chemical_formula_weight         1012.54
_chemical_name_common            ROD-8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.15100(10)
_cell_length_b                   24.8988(4)
_cell_length_c                   28.6097(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.22
_cell_measurement_theta_min      3.09
_cell_volume                     5085.00(13)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14688
_diffrn_reflns_theta_full        64.22
_diffrn_reflns_theta_max         64.22
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    7.140
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2012 CrysAlis171 .NET)
(compiled May 16 2012,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                5321
_reflns_number_total             8079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00279b2.cif
_cod_data_source_block           ROD-8
_cod_depositor_comments          'Adding full bibliography for 7215243.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7215243