A new open-framework fluorinated gallium phosphate with large 18-ring channels (MIL-31)
Sassoye, Capucine; Loiseau, Thierry; Férey, Gérard; Taulelle, Francis; Chemical Communications  (2000) 943–; doi:10.1039/b001948h

data_7110920
_publ_section_title
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 A new open-framework fluorinated gallium phosphate with large 18-ring
 channels (MIL-31)
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_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              943
_journal_paper_doi               10.1039/b001948h
_journal_year                    2000
_chemical_formula_sum            'C20 H60 F3 Ga9 N4 O41 P9'
_chemical_formula_weight         1975.93
_chemical_name_common            MIL-31
_chemical_name_systematic
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 ? 
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_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.49410(10)
_cell_length_b                   32.3930(4)
_cell_length_c                   10.0749(2)
_cell_measurement_reflns_used    15577
_cell_measurement_temperature    293(2)
_cell_volume                     5709.31(14)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART 1K'
_diffrn_measurement_method       '\w 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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1449
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38201
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         0.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.549
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   'semi empirical'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3908
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       0.00043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         13246
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_obs          0.0625
_refine_ls_shift/esd_max         -0.776
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+8.1451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1307
_refine_ls_wR_factor_obs         0.1068
_reflns_number_observed          8243
_reflns_number_total             13247
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001948hsup1.cif
_cod_data_source_block           bbon_dad
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+8.1451P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+8.1451P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7110920