New Hybrid Layered Molybdates Based on 2/\ιnfty[MonO3n+1]2- Units (n= 7, 9) with Systematic Organic-Inorganic Interfaces
Martine Bujoli-Doeuff; Rémi Dessapt; Philippe Deniard; Stéphane Jobic; Inorganic Chemistry 51 (2012) 142–149; doi:10.1021/ic201298d

data_4327731
_publ_contact_author_address
;Institut des materiaux Jean Rouxel
2 rue de la Houssinere
BP 32229
44322 Nantes cedex 3
France
;
_publ_contact_author_email       remi.dessapt@cnrs-imn.fr
_publ_contact_author_fax         (33)240373995
_publ_contact_author_name        'Remi Dessapt'
_publ_contact_author_phone       (33)240373953
_publ_section_title
;
 New Hybrid Layered Molybdates Based on 2/\\infty[MonO3n+1]2- Units (n= 7,
 9) with Systematic Organic-Inorganic Interfaces
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              142
_journal_page_last               149
_journal_paper_doi               10.1021/ic201298d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Mo9 O28, C8 H22 N2'
_chemical_formula_sum            'C8 H22 Mo9 N2 O28'
_chemical_formula_weight         1457.7
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.699(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6437(13)
_cell_length_b                   5.4528(8)
_cell_length_c                   24.7496(14)
_cell_measurement_reflns_used    21462
_cell_measurement_temperature    293
_cell_measurement_theta_max      35
_cell_measurement_theta_min      6.6
_cell_volume                     3004.1(5)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.9826
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       phi,omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21462
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         6.59
_exptl_absorpt_coefficient_mu    3.736
_exptl_absorpt_correction_T_max  0.7823
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.222
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.03
_refine_diff_density_min         -2.00
_refine_ls_extinction_coef       2300(200)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.20
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    44
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.0338
_refine_ls_shift/su_mean         0.0024
_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          0.1026
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                3284
_reflns_number_total             6486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201298d_si_001_2.cif
_cod_data_source_block           II
_cod_depositor_comments          'Adding Fobs data.'
_cod_database_code               4327731
_cod_database_fobs_code          4327731