Synthesis, Characterization, and Photochromic Properties of Hybrid Organic-Inorganic Materials Based on Molybdate, DABCO, and Piperazine
Violaine Coué; Rémi Dessapt; Martine Bujoli-Doeuff; Michel Evain; Stéphane Jobic; Inorganic Chemistry 46 (2007) 2824–2835; doi:10.1021/ic0621502

data_4307662
_publ_contact_author_address
; Institut des Mat\'eriaux Jean Rouxel
  2 rue de la Houssini\`ere
  BP 32229
  44322 NANTES CEDEX 3
  FRANCE
;
_publ_contact_author_email       Stephane.Jobic@cnrs-imn.fr
_publ_contact_author_fax         '(33) 2 40 37 39 95'
_publ_contact_author_name        'Jobic, St\'ephane'
_publ_contact_author_phone       '(33) 2 40 37 39 22'
_publ_section_title
;
Synthesis, Characterization, and Photochromic Properties of Hybrid
Organic-Inorganic Materials Based on Molybdate, DABCO, and Piperazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2824
_journal_page_last               2835
_journal_paper_doi               10.1021/ic0621502
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Mo8 O27, 2(C6 H14 N2),2(C2 H6 N)'
_chemical_formula_sum            'C16 H40 Mo8 N6 O27'
_chemical_formula_weight         1516
_chemical_name_systematic        ' ?'
_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_method           'Jana2000 Version : 05/04/2006'
_cell_angle_alpha                104.867(4)
_cell_angle_beta                 98.326(4)
_cell_angle_gamma                108.391(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5331(6)
_cell_length_b                   9.7314(5)
_cell_length_c                   10.8372(6)
_cell_volume                     893.72(10)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39867
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         5.08
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.8159
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.94
_refine_diff_density_min         -1.73
_refine_ls_extinction_coef       0.124536
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_number_parameters     260
_refine_ls_number_reflns         9274
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0015
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001936I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                7637
_reflns_number_total             9274
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0621502si20061113_080923.cif
_cod_data_source_block           (III)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307662