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

data_4300061
_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            'C38 H68 I6 N2 Pd2'
_chemical_formula_weight         1527.2
_chemical_name_systematic
;
bis[(N-tetradecyl)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                92.11(4)
_cell_angle_beta                 90.07(4)
_cell_angle_gamma                104.53(3)
_cell_formula_units_Z            3.00
_cell_length_a                   9.399(4)
_cell_length_b                   14.264(6)
_cell_length_c                   29.42(1)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    298
_cell_measurement_wavelength     0.710730
_cell_volume                     3815(3)
_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  'Siemens SHELXTL-PLUS and PARST'
_computing_structure_refinement  'Siemens SHELXTL-PLUS'
_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  0.063
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10769
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    43.7408
_exptl_absorpt_correction_T_max  0.2997
_exptl_absorpt_correction_T_min  0.2153
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.9944
_exptl_crystal_description       needle
_exptl_crystal_F_000             2160.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.52
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.91
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         4897
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_obs          0.0617
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0049*F^2^))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1074
_refine_ls_wR_factor_obs         0.0660
_reflns_number_observed          4897
_reflns_number_total             10029
_reflns_observed_criterion       >2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ 0.0049*F^2^))' 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^(F)+
0.0049*F^2^))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C38 H68 N2 Pd2 I6'
_cod_database_code               4300061