Structural Studies on Layered Alkylpyridinium Iodopalladate Networks
Francesco Neve; Alessandra Crispini; Oriano Francescangeli; Inorganic Chemistry 39 (2000) 1187–1194; doi:10.1021/ic9906959

data_4300062
_publ_contact_author
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     Dr. F. Neve
     Dipartimento di Chimica
     Universit\'a della Calabria
     I-87030 Arcavacata di Rende, Cosenza
     Italy
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_publ_contact_author_email       f.neve@unical.it
_publ_contact_author_fax         '39 984 492044'
_publ_contact_author_phone       '39 984 492060'
_publ_section_title
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Structural Studies on Layered Alkylpyridinium Iodopalladate Networks
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1187
_journal_page_last               1194
_journal_paper_doi               10.1021/ic9906959
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'chemical synthesis'
_chemical_formula_sum            'C42 H72 I6 N2 Pd2'
_chemical_formula_weight         1579.22
_chemical_name_systematic
;
bis[(N-hexadecyl)pyridinium]hexaiododipalladate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.96(3)
_cell_angle_beta                 87.63(3)
_cell_angle_gamma                75.67(3)
_cell_formula_units_Z            3
_cell_length_a                   9.417(2)
_cell_length_b                   14.215(3)
_cell_length_c                   31.552(6)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    298
_cell_measurement_wavelength     0.710730
_cell_volume                     4087.3(16)
_computing_cell_refinement       'Siemens P3/V'
_computing_data_collection       'Siemens P3/V,(VMS vers 4.21/V, 1990)'
_computing_data_reduction
'Siemens SHELXTL-PLUS,(VMS vers 4.21/V , 1990)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELX93 and PARST'
_computing_structure_refinement  SHELX93
_computing_structure_solution    'Siemens SHELXTL-PLUS'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  'highly-oriented graphite crystal'
_diffrn_radiation_source         'fine-focus xray_tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9511
_diffrn_reflns_theta_max         21.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    40.86
_exptl_absorpt_correction_T_max  0.2893
_exptl_absorpt_correction_T_min  0.2382
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_description       needle
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.933
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_obs          0.0451
_refine_ls_shift/esd_max         -0.058
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1188
_refine_ls_wR_factor_obs         0.0984
_reflns_number_total             8833
_reflns_observed_criterion       >2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0551P)^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^)+(0.0551P)^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        4087.3(14)
_cod_database_code               4300062