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_4122745
_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         'C34 H20 N2 O8 Zn2'
_chemical_formula_sum            'C34 H20 N2 O8 Zn2'
_chemical_formula_weight         715.31
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   10.9396(6)
_cell_length_b                   10.9396(6)
_cell_length_c                   14.0640(11)
_cell_measurement_reflns_used    4398
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.01
_cell_volume                     1683.11(19)
_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    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13126
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             586.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1185
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                985
_reflns_number_total             1185
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja507971r_si_002.cif
_cod_data_source_block           MOF508_Naph
_cod_depositor_comments
'Adding full bibliography for 4122745--4122747.cif.'
_cod_database_code               4122745