71Ga Slow-CTMAS NMR and Crystal Structures of MOF-Type Gallium Carboxylates with Infinite Edge-Sharing Octahedra Chains (MIL-120 and MIL-124)
Hajjar, Redouane; Volkringer, Christophe; Loiseau, Thierry; Guillou, Nathalie; Marrot, Jérôme; Férey, Gérard; Margiolaki, Irene; Fink, Gerhard; Morais, Claudia; Taulelle, Francis; Chemistry of Materials 23 (2011) 39–; doi:10.1021/cm1025427

data_4000717
_publ_section_title
;
 71Ga Slow-CTMAS NMR and Crystal Structures of MOF-Type Gallium
 Carboxylates with Infinite Edge-Sharing Octahedra Chains (MIL-120 and
 MIL-124)
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              39
_journal_paper_doi               10.1021/cm1025427
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'C9 H8 Ga2 O10'
_chemical_formula_weight         415.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1517(2)
_cell_length_b                   22.9276(5)
_cell_length_c                   7.67670(10)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.82
_cell_volume                     1247.56(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            78391
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    4.371
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.4464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.886
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0541P)^2^+2.8627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                3434
_reflns_number_total             3640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1025427_si_003.cif
_cod_data_source_block           mil124
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4000717