Enabling tetracationic cyclophane production by trading templates
Sue, Chi-Hau; Basu, Subhadeep; Fahrenbach, Albert C.; Shveyd, Alexander K.; Dey, Sanjeev K.; Botros, Youssry Y.; Stoddart, J. Fraser; Chemical Science 1 (2010) 119–; doi:10.1039/c0sc00176g

data_1515863
_publ_section_title
;
 Enabling tetracationic cyclophane production by trading templates
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              119
_journal_paper_doi               10.1039/c0sc00176g
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety
'C36 H32 N4, C18 H26 N2 O4, 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C66 H76 F24 N12 O4 P4'
_chemical_formula_weight         1681.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.740(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8458(15)
_cell_length_b                   22.974(3)
_cell_length_c                   13.2064(15)
_cell_measurement_reflns_used    4661
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.85
_cell_measurement_theta_min      3.57
_cell_volume                     3751.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25415
_diffrn_reflns_theta_full        67.09
_diffrn_reflns_theta_max         67.09
_diffrn_reflns_theta_min         3.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+4.4592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                5276
_reflns_number_total             6425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00176g.txt
_cod_data_source_block           n0313_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3751.7(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1515863