Solid-State Supramolecular Structures of Resorcinol−Arylboronic Acid Compounds
Davis, Claude J.; Lewis, Patrick T.; Billodeaux, Damon R.; Fronczek, Frank R.; Escobedo, Jorge O.; Strongin, Robert M.; Organic Letters 3 (2001) 2443–; doi:10.1021/ol0160194

data_1507516
_publ_section_title
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 Solid-State Supramolecular Structures of Resorcinol&#x2212;Arylboronic
 Acid Compounds
;
_journal_issue                   16
_journal_name_full               'Organic Letters'
_journal_page_first              2443
_journal_paper_doi               10.1021/ol0160194
_journal_volume                  3
_journal_year                    2001
_chemical_formula_moiety         'C56 H52 O16 B4, 6(C H4 O1), 4(C2 H6 O)'
_chemical_formula_sum            'C70 H100 B4 O26'
_chemical_formula_weight         1400.81
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.72(2)
_cell_angle_beta                 66.281(8)
_cell_angle_gamma                81.38(2)
_cell_formula_units_Z            1
_cell_length_a                   12.105(1)
_cell_length_b                   12.145(4)
_cell_length_c                   13.547(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      10.8
_cell_volume                     1756.8(7)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      150
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         sealed_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9081
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_coef       5.3(9)E-7
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_all   3.931
_refine_ls_goodness_of_fit_obs   3.697
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     480
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.151
_refine_ls_R_factor_obs          0.084
_refine_ls_shift/esd_max         0.029
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.095
_refine_ls_wR_factor_obs         0.089
_reflns_number_observed          4789
_reflns_number_total             8678
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ol0160194_s1.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0004
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0004 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C70 H100 O26 B4'
_cod_database_code               1507516