Zwitterionic dicopper helicates: anion encapsulation and binding studies.
Wenzel, Marco; Bruere, Sam R.; Knapp, Quintin W.; Tasker, Peter A.; Plieger, Paul G.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2936–2941; doi:10.1039/b922998a

data_7024940
_publ_section_title
;
 Zwitterionic dicopper helicates: anion encapsulation and binding studies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2936
_journal_page_last               2941
_journal_paper_doi               10.1039/b922998a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'4(C88 H116 Cu2 N8 O4), 9.17(B F4), 2(C4 O), 6.83(I), 3(O)'
_chemical_formula_sum            'C360 H464 B9.17 Cu8 F36.67 I6.83 N32 O21'
_chemical_formula_weight         7746.63
_chemical_name_systematic
;
?
;
_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                 95.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.986(5)
_cell_length_b                   24.260(5)
_cell_length_c                   29.252(6)
_cell_measurement_reflns_used    4522
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      17.86
_cell_measurement_theta_min      2.69
_cell_volume                     19069(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker P4'
_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  0.2308
_diffrn_reflns_av_sigmaI/netI    0.3279
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            101654
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7972
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.688
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2177
_refine_ls_number_reflns         28487
_refine_ls_number_restraints     1460
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.3190
_refine_ls_R_factor_gt           0.1169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1810P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2835
_refine_ls_wR_factor_ref         0.3937
_reflns_number_gt                8970
_reflns_number_total             28487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922998a.txt
_cod_data_source_block           qka3
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7024940