Programmed crystallization via epitaxial growth and ligand replacement towards hybridizing porous coordination polymer crystals.
Hirai, Kenji; Chen, Kebi; Fukushima, Tomohiro; Horike, Satoshi; Kondo, Mio; Louvain, Nicolas; Kim, Chiwon; Sakata, Yoko; Meilikhov, Mikhail; Sakata, Osami; Kitagawa, Susumu; Furukawa, Shuhei; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15868–15872; doi:10.1039/c3dt50679g

data_7023089
_publ_section_title
;
 Programmed crystallization via epitaxial growth and ligand replacement
 towards hybridizing porous coordination polymer crystals.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15868
_journal_page_last               15872
_journal_paper_doi               10.1039/c3dt50679g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C64 H30 N10 O20 Zn2'
_chemical_formula_sum            'C64 H30 N10 O20 Zn2'
_chemical_formula_weight         1389.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.938(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   31.110(9)
_cell_length_b                   10.192(3)
_cell_length_c                   22.095(6)
_cell_measurement_reflns_used    8778
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.11
_cell_volume                     6989(3)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0487
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27667
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2992.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.740
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1057P)^2^+4.7254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                6499
_reflns_number_total             8009
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt50679g.txt
_cod_data_source_block           Zn_CID_NDI_140
_cod_original_cell_volume        6990(4)
_cod_database_code               7023089