Covalent surface modification of a metal-organic framework: selective surface engineering via Cu(I)-catalyzed Huisgen cycloaddition.
Gadzikwa, Tendai; Lu, Guang; Stern, Charlotte L; Wilson, Scott R; Hupp, Joseph T; Nguyen, Sonbinh T; Chemical communications (Cambridge, England)  (2008) 5493–5495; doi:10.1039/b805101a

data_7103489
_publ_section_title
;
 Covalent surface modification of a metal-organic framework: selective
 surface engineering via Cu(I)-catalyzed Huisgen cycloaddition.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5493
_journal_page_last               5495
_journal_paper_doi               10.1039/b805101a
_journal_year                    2008
_chemical_formula_moiety         '2(C41 H30 N2 O8 Si Zn2), 4(C3 H7 N O)'
_chemical_formula_sum            'C94 H88 N8 O20 Si2 Zn4'
_chemical_formula_weight         1967.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-03-17 text and data added, srw
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.144(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.0511(8)
_cell_length_b                   18.9764(8)
_cell_length_c                   16.2258(6)
_cell_measurement_reflns_used    9273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.02
_cell_measurement_theta_min      3.56
_cell_volume                     5543.5(4)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.0-1 (Bruker, 2004)'
_computing_data_reduction
;
SAINT V7.23A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5
(Bruker, 2005 & 2007)
;
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2005)'
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  s99w5as
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            141263
_diffrn_reflns_theta_full        36.43
_diffrn_reflns_theta_max         36.43
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.8987
_exptl_absorpt_correction_T_min  0.8084
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_id                s99w5as
_exptl_crystal_preparation
;
The data crystal was mounted using oil (Parantone-N, Exxon) to a
thin glass fiber with the (-1 1 -2) scattering planes roughly normal
to the spindle axis.
;
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         13792
_refine_ls_number_restraints     1930
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1383P)^2^+62.7912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                9855
_reflns_number_total             13792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805101a.txt
_cod_data_source_block           s99w12as
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-C 2y '
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_database_code               7103489