Solution and solid state interplay of isomeric 4?-(pyridyl)-3,2?:6?,3?-terpyridines with p-sulfonatocalix[4]arene
Smith, Christopher B.; Makha, Mohamed; Raston, Colin L.; Sobolev, Alexandre N.; New Journal of Chemistry 31 (2007) 535–; doi:10.1039/b615508a

data_7052123
_publ_section_title
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 Solution and solid state interplay of isomeric
 4?-(pyridyl)-3,2?:6?,3?-terpyridines with p-sulfonatocalix[4]arene
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              535
_journal_paper_doi               10.1039/b615508a
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         '4(C28 H20 O16 S4), 5(C20 H14 N4), 24(H2 O)'
_chemical_formula_sum            'C212 H198 N20 O88 S16'
_chemical_formula_weight         4946.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 93.069(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.349(2)
_cell_length_b                   33.402(4)
_cell_length_c                   42.855(5)
_cell_measurement_reflns_used    9476
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.24
_cell_volume                     24798(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'Bruker SHELXTL, v. 5.1'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            77928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker area detector absorption corrections'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             10280
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         21192
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.3617
_refine_ls_R_factor_gt           0.2234
_refine_ls_shift/su_max          2.540
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+750.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4862
_refine_ls_wR_factor_ref         0.5783
_reflns_number_gt                7728
_reflns_number_total             21192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615508a.txt
_cod_data_source_block           cs2354
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7052123