Effect of Mono- versus Di-ammonium Cation of 2,2'-Bithiophene Derivatives on the Structure of Organic-Inorganic Hybrid Materials Based on Iodo Metallates
Xu-Hui Zhu; Nicolas Mercier; Pierre Frère; Philippe Blanchard; Jean Roncali; Magali Allain; Claude Pasquier; Amédée Riou; Inorganic Chemistry 42 (2003) 5330–5339; doi:10.1021/ic034235y

data_4314056
_publ_contact_author
;
 Dr Nicolas Mercier
Laboratoire Ingenierie Moleculaire et Materiaux Organiques
UMR CNRS 6501, Faculte des Sciences, 2 Bd Lavoisier, F-49045 ANGERS, France
;
_publ_contact_author_email       nicolas.mercier@univ-angers.fr
_publ_contact_author_fax         (33)2.41.73.54.05
_publ_contact_author_phone       (33)2.41.73.50.83
_publ_section_title
;
 Effect of Mono- versus Di-ammonium Cation of 2,2'-Bithiophene Derivatives
 on the Structure of Organic-Inorganic Hybrid Materials Based on Iodo
 Metallates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5330
_journal_page_last               5339
_journal_paper_doi               10.1021/ic034235y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C12 H18 I4 N2 Pb S4'
_chemical_formula_weight         1033.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2002-05-23T16:22:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.328(5)
_cell_angle_beta                 81.806(4)
_cell_angle_gamma                88.864(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4741(5)
_cell_length_b                   8.9255(6)
_cell_length_c                   16.8760(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1262.70(14)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4728
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.901
_exptl_absorpt_correction_T_max  0.6962
_exptl_absorpt_correction_T_min  0.1139
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.083
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+2.2349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                3158
_reflns_number_total             4421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034235ysi20030701_020251_1.cif
_cod_data_source_block           xh10
_cod_database_code               4314056