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_4307660
_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         'Mo7 O24, 3(C6 H14 N2), 4(O H2)'
_chemical_formula_sum            'C18 H50 Mo7 N6 O28'
_chemical_formula_weight         1470.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.0850(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.064(4)
_cell_length_b                   15.3018(3)
_cell_length_c                   15.3674(4)
_cell_measurement_temperature    120
_cell_volume                     4006.8(9)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      120
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37496
_diffrn_reflns_theta_full        37.48
_diffrn_reflns_theta_max         37.48
_diffrn_reflns_theta_min         6.48
_exptl_absorpt_coefficient_mu    2.22
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.4364
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.17
_refine_diff_density_min         -2.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.41
_refine_ls_goodness_of_fit_ref   2.50
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     278
_refine_ls_number_reflns         18077
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0012
_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          0.1444
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                15849
_reflns_number_total             18077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0621502si20061113_080841.cif
_cod_data_source_block           (I)
_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_original_cell_volume        4006.7(9)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4307660