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_4316744
_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            'C30.5 H16 Cu O5'
_chemical_formula_weight         525.97
_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                 95.146(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.537(9)
_cell_length_b                   29.791(10)
_cell_length_c                   45.448(15)
_cell_measurement_reflns_used    2890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      2.23
_cell_volume                     35785(2)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0854
_diffrn_reflns_av_sigmaI/netI    0.2142
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11703
_diffrn_reflns_theta_full        33.41
_diffrn_reflns_theta_max         33.41
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     723
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.1970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                2100
_reflns_number_total             6728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009169_si_001_2.cif
_cod_data_source_block           MOF-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        35784(21)
_cod_original_formula_sum        'C30.50 H16 Cu O5'
_cod_database_code               4316744