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

data_4300060
_publ_contact_author
;
     Dr. F. Neve
     Dipartimento di Chimica
     Universit\'a della Calabria
     I-87030 Arcavacata di Rende, Cosenza
     Italy
;
_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
;
Structural Studies on Layered Alkylpyridinium Iodopalladate Networks
;
_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 I4 N2 Pd'
_chemical_formula_weight         1166.9
_chemical_name_systematic
;
bis[(N-tetradecyl)pyridinium]tetraiodopalladate(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                93.51(3)
_cell_angle_beta                 94.17(3)
_cell_angle_gamma                115.60(3)
_cell_formula_units_Z            2
_cell_length_a                   8.918(3)
_cell_length_b                   9.894(3)
_cell_length_c                   29.062(12)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    298
_cell_measurement_wavelength     0.710730
_cell_volume                     2294.2(15)
_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  0.0361
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7754
_diffrn_reflns_theta_max         24.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    31.21
_exptl_absorpt_correction_T_max  0.4807
_exptl_absorpt_correction_T_min  0.3914
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.57
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4721
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_obs          0.0575
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0019*F^2^))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0819
_refine_ls_wR_factor_obs         0.0612
_reflns_number_observed          4721
_reflns_number_total             7222
_reflns_observed_criterion       >2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ 0.0019*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)+
0.0019*F^2^))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2294.1(15)
_cod_original_formula_sum        'C38 H68 N2 Pd1 I4'
_cod_database_code               4300060