The Modular Synthesis of Functional Porous Coordination Networks
Masaki Kawano; Takehide Kawamichi; Tsuyoshi Haneda; Takahiro Kojima; Makoto Fujita; Journal of the American Chemical Society 129 (2007) 15418–15419; doi:10.1021/ja0752540

data_4110294
_publ_contact_author             'Masaki Kawano'
_publ_contact_author_email       mkawano@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 The Modular Synthesis of Functional Porous Coordination Networks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15418
_journal_page_last               15419
_journal_paper_doi               10.1021/ja0752540
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C75 H84 I6 N12 O5.07 Zn3'
_chemical_formula_weight         2192.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.449(4)
_cell_length_b                   13.707(2)
_cell_length_c                   45.248(7)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    82(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.28
_cell_volume                     17024(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      82(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            191324
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.067
_exptl_absorpt_correction_T_max  0.6562
_exptl_absorpt_correction_T_min  0.4597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             8532
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         20938
_refine_ls_number_restraints     1102
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+96.6729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                13293
_reflns_number_total             20938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0752540-file002_7.cif
_cod_data_source_block           GE2_4b
_cod_original_cell_volume        17024(5)
_cod_database_code               4110294