Introducing a pyrazole/imidazole based hybrid cyclophane: a hydrogen bond sensor and binucleating ligand precursor.
Altmann, Philipp J.; Jandl, Christian; Pöthig, Alexander; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11278–11281; doi:10.1039/c5dt01775k

data_7035197
_publ_section_title
;
 Introducing a pyrazole/imidazole based hybrid cyclophane: a hydrogen bond
 sensor and binucleating ligand precursor.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11278
_journal_page_last               11281
_journal_paper_doi               10.1039/c5dt01775k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H28 N12, 4(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C30 H31 F12 N13 O12 S4'
_chemical_formula_weight         1121.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-04-09 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.813(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1486(12)
_cell_length_b                   12.7425(7)
_cell_length_c                   18.4902(10)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    123
_cell_measurement_theta_max      26.3854
_cell_measurement_theta_min      2.5237
_cell_volume                     4522.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
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'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.498
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0563P)^2^+6.3127P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                7024
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt01775k2.cif
_cod_data_source_block           compound_4-OTf
_cod_depositor_comments
'Adding full bibliography for 7035197--7035199.cif.'
_cod_original_cell_volume        4522.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7035197
_shelxl_version_number           2014-1
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_shelx_fab_checksum              54952