Constructing Multicomponent Materials Containing Cavitands, and Phosphonium and Imidazolium Cations
Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Raston, Colin L.; Crystal Growth & Design 9 (2009) 4497–; doi:10.1021/cg900710c

data_4509714
_publ_section_title
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 Constructing Multicomponent Materials Containing Cavitands, and
 Phosphonium and Imidazolium Cations
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_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4497
_journal_paper_doi               10.1021/cg900710c
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'4(C28 H21 O16 S4), 4(C25 H22 O P), 3(C22 H32 N4), 0.67Gd, 28(H2 O)'
_chemical_formula_sum            'C278 H324 Gd0.67 N12 O96 P4 S16'
_chemical_formula_weight         6111.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                85.046(2)
_cell_angle_beta                 76.231(2)
_cell_angle_gamma                86.048(2)
_cell_formula_units_Z            1
_cell_length_a                   14.3665(4)
_cell_length_b                   19.1493(6)
_cell_length_c                   29.3847(9)
_cell_measurement_reflns_used    15028
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.2
_cell_measurement_theta_min      2.69
_cell_volume                     7812.6(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            137482
_diffrn_reflns_theta_full        62.96
_diffrn_reflns_theta_max         62.96
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3203
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1547
_refine_ls_number_reflns         24522
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.3004
_refine_ls_R_factor_gt           0.1850
_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^)+(0.0800P)^2^+77.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3885
_refine_ls_wR_factor_ref         0.4333
_reflns_number_gt                8521
_reflns_number_total             24522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900710csup3.cif
_cod_data_source_block           080808m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4509714