Three-Dimensional Metal-Organic Frameworks Based on Tetrahedral and Square-Planar Building Blocks: Hydrogen Sorption and Dye Uptake Studies
Demin Liu; Zhigang Xie; Liqing Ma; Wenbin Lin; Inorganic Chemistry 49 (2010) 9107–9109; doi:10.1021/ic1009169

data_4316743
_publ_contact_author             'Wenbin Lin'
_publ_contact_author_email       wlin@unc.edu
_publ_section_title
;
 Three-Dimensional Metal-Organic Frameworks Based on Tetrahedral and
 Square-Planar Building Blocks: Hydrogen Sorption and Dye Uptake Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9107
_journal_page_last               9109
_journal_paper_doi               10.1021/ic1009169
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C43 H21.33 Cu2 N2 O10'
_chemical_formula_weight         853.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   13.8325(14)
_cell_length_b                   40.435(4)
_cell_length_c                   60.962(6)
_cell_measurement_temperature    296(2)
_cell_volume                     34097(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            12560
_diffrn_reflns_theta_full        40.56
_diffrn_reflns_theta_max         40.56
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_correction_T_min  0.6998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2426
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                1469
_reflns_number_total             2637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009169_si_001_1.cif
_cod_data_source_block           MOF-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4316743