Functional tolerance in an isoreticular series of highly porous metal‒organic frameworks
Kim, Min; Boissonnault, Jake A.; Allen, Corinne A.; Dau, Phuong V.; Cohen, Seth M.; Dalton Transactions 41 (2012) 6277–; doi:10.1039/c2dt30120b

data_7018961
_publ_section_title
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 Functional tolerance in an isoreticular series of highly porous
 metal--organic frameworks
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              6277
_journal_paper_doi               10.1039/c2dt30120b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C44 H0 Br0.5 O13 Zn4'
_chemical_formula_weight         1037.88
_chemical_name_systematic
;

?

;
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   41.336(3)
_cell_length_b                   41.336(3)
_cell_length_c                   17.554(3)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.04
_cell_measurement_theta_min      2.29
_cell_volume                     25975(5)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1426
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            306780
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.9051
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3033
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;

;
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         16515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                11001
_reflns_number_total             16515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30120b.txt
_cod_data_source_block           UMCM_Br
_cod_original_cell_volume        25976(5)
_cod_original_sg_symbol_H-M      P63/m
_cod_original_formula_sum        'C44 H0 Br0.50 O13 Zn4'
_cod_database_code               7018961
_refinement_detail
;

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