Anion-Templated Synthesis of Metallacages as a Means for the Colorimetric Detection of Chlorides
Pilar Diaz; D. Michael P. Mingos; Ramón Vilar; Andrew J. P. White; David J. Williams; Inorganic Chemistry 43 (2004) 7597–7604; doi:10.1021/ic049508j

data_4312109
_publ_section_title
;
 Anion-Templated Synthesis of Metallacages as a Means for the Colorimetric
 Detection of Chlorides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7597
_journal_page_last               7604
_journal_paper_doi               10.1021/ic049508j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C32 H88 Cl4 N32 Ni4 O8 Pt2 S8'
_chemical_formula_weight         2072.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.47(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.308(5)
_cell_length_b                   17.396(3)
_cell_length_c                   23.274(11)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.68
_cell_volume                     8554(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5715
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        16.29
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.497
_exptl_absorpt_correction_T_max  0.6663
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       prisms
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         4969
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      3.044
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_obs          0.0640
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4504
_refine_ls_wR_factor_obs         0.1466
_reflns_number_observed          3625
_reflns_number_total             5588
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049508jsi20040415_115112.cif
_cod_data_source_block           Compound_7b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8553.7(46)
_cod_original_formula_sum        'C32 H88 N32 O8 S8 Cl4 Ni4 Pt2'
_cod_database_code               4312109