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_4314058
_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            'C30 H36 Bi2 I9 N3 S9'
_chemical_formula_weight         2287.22
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2002-07-24T15:16:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4564(6)
_cell_length_b                   21.368(2)
_cell_length_c                   30.747(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5555.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34904
_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.9
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        41
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.691
_exptl_absorpt_correction_T_max  0.4218
_exptl_absorpt_correction_T_min  0.0684
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.381
_refine_diff_density_min         -2.336
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.088(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         10695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                9070
_reflns_number_total             10695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034235ysi20030701_020251_3.cif
_cod_data_source_block           sm01
_cod_database_code               4314058