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_7035199
_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_compound_source        'see text'
_chemical_formula_moiety         'C24 H22 N12 Ni2, 2(F6 P), C3 H7 N O'
_chemical_formula_sum            'C27 H29 F12 N13 Ni2 O P2'
_chemical_formula_weight         958.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.054(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9279(10)
_cell_length_b                   14.4946(8)
_cell_length_c                   28.0590(15)
_cell_measurement_reflns_used    6373
_cell_measurement_temperature    123
_cell_measurement_theta_max      23.6473
_cell_measurement_theta_min      2.4116
_cell_volume                     6874.9(7)
_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, 2004)'
_computing_structure_refinement
'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 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            120413
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.321
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         12603
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0333P)^2^+9.8331P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                8369
_reflns_number_total             12603
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c5dt01775k2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
'Adding full bibliography for 7035197--7035199.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7035199