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_4327730
_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         'Mo7 O22, C6 H18 N2, H2 O'
_chemical_formula_sum            'C6 H20 Mo7 N2 O23'
_chemical_formula_weight         1159.8
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_update_record
;
2011-06-17 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 103.10(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.623(3)
_cell_length_b                   5.4942(4)
_cell_length_c                   19.495(6)
_cell_measurement_reflns_used    56062
_cell_measurement_temperature    120
_cell_measurement_theta_max      35
_cell_measurement_theta_min      6.4
_cell_volume                     1212.5(5)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.1223
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56062
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         35.01
_diffrn_reflns_theta_min         6.44
_exptl_absorpt_coefficient_mu    3.607
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.1701
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.10
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    38
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.0323
_refine_ls_shift/su_mean         0.0009
_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          0.0783
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3177
_reflns_number_total             5306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201298d_si_001_1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_cell_volume        1212.5(6)
_cod_database_code               4327730
_cod_database_fobs_code          4327730