Calix[4]arene derived phosphites: their hydrolytic stability and complexes with gold(I), platinum(II,0), palladium(II) and iridium(I)
Cobley, Christopher J.; Ellis, Dianne D.; Orpen, A. Guy; Pringle, Paul G.; Journal of the Chemical Society, Dalton Transactions  (2000) 1101–; doi:10.1039/a908960h

data_7009147
_publ_section_title
;
 Calix[4]arene derived phosphites: their hydrolytic stability and
 complexes with gold(I), platinum(II,0), palladium(II) and iridium(I)
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1101
_journal_paper_doi               10.1039/a908960h
_journal_year                    2000
_chemical_formula_sum            'C94 H112 Cl24 O8 P2 Pd2'
_chemical_formula_weight         2495.38
_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
_cell_angle_alpha                106.68(3)
_cell_angle_beta                 95.68(3)
_cell_angle_gamma                107.47(3)
_cell_formula_units_Z            1
_cell_length_a                   13.312(3)
_cell_length_b                   13.923(3)
_cell_length_c                   16.352(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2711.9(13)
_computing_cell_refinement       'SMART (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SMART (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995a)'
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10006
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.159
_refine_ls_restrained_S_obs      1.161
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_obs          0.0507
_refine_ls_shift/esd_max         -0.288
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+6.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1482
_refine_ls_wR_factor_obs         0.1260
_reflns_number_observed          7268
_reflns_number_total             9555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908960h.txt
_cod_data_source_block           8b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0620P)^2^+6.4000P] 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^)+(0.0620P)^2^+6.4000P] 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        2711.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009147