Anion-driven conformation control and enhanced sulfate binding utilising aryl linked salicylaldoxime dicopper helicates.
Stevens, James R.; Plieger, Paul G.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12235–12241; doi:10.1039/c1dt10808e

data_7017225
_publ_section_title
;
 Anion-driven conformation control and enhanced sulfate binding utilising
 aryl linked salicylaldoxime dicopper helicates.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12235
_journal_page_last               12241
_journal_paper_doi               10.1039/c1dt10808e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;
C68 H92 Cu2 N8 O8, Cl O4, 3(Cl O4)
;
_chemical_formula_sum            'C68 H92 Cl4 Cu2 N8 O24'
_chemical_formula_weight         1674.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.308(7)
_cell_angle_beta                 109.898(8)
_cell_angle_gamma                104.436(7)
_cell_formula_units_Z            2
_cell_length_a                   14.7464(8)
_cell_length_b                   15.6825(8)
_cell_length_c                   21.3265(15)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.0
_cell_measurement_theta_min      6.5
_cell_volume                     4405.1(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           Copper
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_sigmaI/netI    0.3842
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56953
_diffrn_reflns_theta_full        61.16
_diffrn_reflns_theta_max         61.16
_diffrn_reflns_theta_min         6.51
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
258 electrons per cell were squeezed. This corresponds approximately to four
iso-propyl molecules and an acetonitrile molecule per cell (254 e-).
;
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         13304
_refine_ls_number_restraints     606
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.2230
_refine_ls_R_factor_gt           0.0828
_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^)+(0.1130P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2413
_reflns_number_gt                3644
_reflns_number_total             13304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10808e.txt
_cod_data_source_block           js50b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4405.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017225