Chemically crosslinked isoreticular metal-organic frameworks
Corinne A. Allen; Jake A. Boissonnault; Jordi Cirera; Ryan Gulland; Francesco Paesani; Seth M. Cohen; Chem.Commun. 49 (2013) 3200–; doi:10.1039/c3cc40635k

data_7109066
_publ_section_title
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 Chemically crosslinked isoreticular metal-organic frameworks
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_journal_name_full               Chem.Commun.
_journal_page_first              3200
_journal_paper_doi               10.1039/c3cc40635k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C24 O13 Zn4'
_chemical_formula_sum            'C24 H0 N0 O13 Zn4'
_chemical_formula_weight         759.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   constr
_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            8
_cell_length_a                   25.543(2)
_cell_length_b                   25.543(2)
_cell_length_c                   25.543(2)
_cell_measurement_reflns_used    622
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      19.51
_cell_measurement_theta_min      4.51
_cell_volume                     16665(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\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_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2430
_diffrn_reflns_theta_full        19.72
_diffrn_reflns_theta_max         19.72
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.8159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square block'
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0900
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2624
_refine_ls_wR_factor_ref         0.2908
_reflns_number_gt                284
_reflns_number_total             430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40635k.txt
_cod_data_source_block           IRMOF-3-AM4XL
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        16666(3)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7109066