Solid-State Examination of Conformationally Diverse Sulfonamide Receptors Based on Bis(2-anilinoethynyl)pyridine, -Bipyridine, and -Thiophene.
Berryman, Orion B.; Johnson, 2nd, Charles A; Vonnegut, Chris L.; Fajardo, Kevin A.; Zakharov, Lev N.; Johnson, Darren W.; Haley, Michael M.; Crystal growth & design 15 (2015) 1502–1511; doi:10.1021/cg5018856

data_4512696
_publ_section_title
;
 Solid-State Examination of Conformationally Diverse Sulfonamide Receptors
 Based on Bis(2-anilinoethynyl)pyridine, -Bipyridine, and -Thiophene.
;
_journal_issue                   3
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              1502
_journal_page_last               1511
_journal_paper_doi               10.1021/cg5018856
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C98 H114 N6 O19 S6'
_chemical_formula_weight         1872.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                83.367(5)
_cell_angle_beta                 89.980(5)
_cell_angle_gamma                84.521(5)
_cell_formula_units_Z            2
_cell_length_a                   14.727(4)
_cell_length_b                   15.082(4)
_cell_length_c                   21.992(6)
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      40.09
_cell_measurement_theta_min      5.05
_cell_volume                     4830(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker Apex'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_sigmaI/netI    0.1929
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41922
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         21758
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.2375
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.8473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2351
_reflns_number_gt                8429
_reflns_number_total             21758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5018856_si_002.cif
_cod_data_source_block           ob156
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512691--4512698.cif.

 Adding full bibliography for 4512691--4512698.cif.
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_cod_original_cell_volume        4829(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512696