Diffusion-coupled molecular assembly: structuring of coordination polymers across multiple length scales.
Hirai, Kenji; Reboul, Julien; Morone, Nobuhiro; Heuser, John E.; Furukawa, Shuhei; Kitagawa, Susumu; Journal of the American Chemical Society 136 (2014) 14966–14973; doi:10.1021/ja507971r

data_4122747
_publ_section_title
;
 Diffusion-coupled molecular assembly: structuring of coordination
 polymers across multiple length scales.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14966
_journal_page_last               14973
_journal_paper_doi               10.1021/ja507971r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C31 H21 N3 O9 Zn2'
_chemical_formula_sum            'C31 H21 N3 O9 Zn2'
_chemical_formula_weight         710.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.214(8)
_cell_angle_beta                 87.590(7)
_cell_angle_gamma                79.816(8)
_cell_formula_units_Z            2
_cell_length_a                   10.887(3)
_cell_length_b                   10.923(3)
_cell_length_c                   14.068(4)
_cell_measurement_reflns_used    5042
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.22
_cell_volume                     1645.1(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13134
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7178
_refine_ls_number_restraints     15
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1074P)^2^+1.6718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                4981
_reflns_number_total             7178
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja507971r_si_004.cif
_cod_data_source_block           SS_8_2
_cod_depositor_comments
'Adding full bibliography for 4122745--4122747.cif.'
_cod_original_cell_volume        1645.1(7)
_cod_database_code               4122747