Accessing Postsynthetic Modification in a Series of Metal-Organic Frameworks and the Influence of Framework Topology on Reactivity
Zhenqiang Wang; Kristine K. Tanabe; Seth M. Cohen; Inorganic Chemistry 48 (2009) 296–306; doi:10.1021/ic801837t

data_4301147
_publ_contact_author_email       scohen@ucsd.edu
_publ_contact_author_fax         '(858) 822-5598'
_publ_contact_author_name        'Seth M. Cohen'
_publ_contact_author_phone       '(858) 822-5596'
_publ_section_title
;
Accessing Postsynthetic Modification in a Series of Metal-Organic
Frameworks and the Influence of Framework Topology on Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              296
_journal_page_last               306
_journal_paper_doi               10.1021/ic801837t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C49.50 H34.30 N O13.90 Zn4'
_chemical_formula_sum            'C49.5 H34.3 N O13.9 Zn4'
_chemical_formula_weight         1126.96
_chemical_name_common            UMCM-3-AM5
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   41.2685(10)
_cell_length_b                   41.2685(10)
_cell_length_c                   17.5342(11)
_cell_measurement_reflns_used    64198
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.59
_cell_measurement_theta_min      2.47
_cell_volume                     25861.5(18)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex2 v.1.0-2.1 (Bruker, 2006)'
_computing_data_reduction        'sAINT v7.34A (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       \w\f
_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  0.2054
_diffrn_reflns_av_sigmaI/netI    0.1964
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64158
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         69.80
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            beige
_exptl_crystal_density_diffrn    0.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3417
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.541
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         15699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0658P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                6752
_reflns_number_total             15699
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic801837t_si_001_1.cif
_cod_data_source_block           kkt21squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_formula_sum        'C49.50 H34.30 N O13.90 Zn4'
_cod_database_code               4301147