Metal-Capped α-Cyclodextrins: Squaring the Circle
Dominique Armspach; Dominique Matt; Inorganic Chemistry 40 (2001) 3505–3509; doi:10.1021/ic001414w

data_4319942
_publ_contact_author_address
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Laboratoire de Chimie Inorganique Mol\'eculaire
Universite Louis Pasteur
1 rue Blaise Pascal
F 67008 Strasbourg Cedex France
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_publ_contact_author_email       dmatt@chimie.u-strasbg.fr
_publ_contact_author_name        'Dominique MATT'
_publ_contact_author_phone       '+ 33       3 88 41 68 71'
_publ_section_title
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 Metal-Capped \a-Cyclodextrins: Squaring the Circle
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3505
_journal_page_last               3509
_journal_paper_doi               10.1021/ic001414w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C53 H97 Cl5 N2 O29 Pt'
_chemical_formula_sum            'C53 H97 Cl5 N2 O29 Pt'
_chemical_formula_weight         1598.72
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             31-01-00
_cell_angle_alpha                90
_cell_angle_beta                 104.621(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7551(5)
_cell_length_b                   16.7990(6)
_cell_length_c                   18.7648(9)
_cell_measurement_reflns_used    14845
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     3585.6(3)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_details
;
  14845 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  35. mm.
 Scan angle =  2.0 deg 1 scans of   40 sec per frame.
 Data collection was divided into  1 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    8.20 Omega =    0.00 Kappa =    0.00   91 frames
 Friedel pairs were averaged. Internal R = 0.06
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14845
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8474
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.251
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   9.830
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     819
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/esd_mean        0.005
_refine_ls_shift/su_max          0.059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         1.387
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                4853
_reflns_number_total             8469
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic001414w.cif
_cod_data_source_block           st519
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3585.6(5)
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               4319942