Molecular Tectonics. Dendritic Construction of Porous Hydrogen-Bonded Networks
Laliberté, Dominic; Maris, Thierry; Sirois, Ariane; Wuest, James D.; Organic Letters 5 (2003) 4787–4790; doi:10.1021/ol035712j

data_1501600
_publ_section_title
;
 Molecular Tectonics. Dendritic Construction of Porous Hydrogen-Bonded
 Networks
;
_journal_coden_ASTM              ORLEF7
_journal_issue                   25
_journal_name_full               'Organic Letters'
_journal_page_first              4787
_journal_page_last               4790
_journal_paper_doi               10.1021/ol035712j
_journal_volume                  5
_journal_year                    2003
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C64 H64 N30 O7, 4(C2 H6 S O), 16(C4 H8 O2)'
_chemical_formula_sum            'C136 H216 N30 O43 S4'
_chemical_formula_weight         3087.63
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 90.759(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.7580(12)
_cell_length_b                   10.8646(7)
_cell_length_c                   36.649(2)
_cell_measurement_reflns_used    14567
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      58.31
_cell_measurement_theta_min      2.24
_cell_volume                     7866.5(8)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            63526
_diffrn_reflns_theta_full        62.36
_diffrn_reflns_theta_max         62.36
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.26
_diffrn_standards_number         303
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1150P)^2^+2.5400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.2326
_reflns_number_gt                6356
_reflns_number_total             11176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw669
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-10
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               1501600