IM-19: a new flexible microporous gallium based-MOF framework with pressure- and temperature-dependent openings
Chaplais, Gérald; Simon-Masseron, Angélique; Porcher, Florence; Lecomte, Claude; Bazer-Bachi, Delphine; Bats, Nicolas; Patarin, Joël; Physical Chemistry Chemical Physics 11 (2009) 5241–5245; doi:10.1039/b822163d

data_7200803
_publ_section_title
;
 IM-19: a new flexible microporous gallium based-MOF framework with
 pressure- and temperature-dependent openings
;
_journal_issue                   26
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              5241
_journal_page_last               5245
_journal_paper_doi               10.1039/b822163d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety
;
0.5(Ga O H O2 C C6 H4 C O2), 0.425(C H3 C H3 N C O H)
;
_chemical_formula_structural     '0.5( GaO O2 C C6 H4 C O2 )'
_chemical_formula_sum            'C5.275 H5.475 Ga0.5 N0.425 O2.925'
_chemical_formula_weight         156.5
_chemical_name_common            'IM-19 dmf'
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.975(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.7120(4)
_cell_length_b                   11.2486(11)
_cell_length_c                   17.9650(16)
_cell_measurement_reflns_used    30365
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.78
_cell_measurement_theta_min      3.54
_cell_volume                     1355.6(2)
_computing_cell_refinement
'Oxford Diffraction, (2007) CrysAlisPro Software system.'
_computing_data_collection
'Oxford Diffraction, (2007) Xcalibur CCD system.'
_computing_data_reduction
;Oxford Diffraction, (2007) CrysAlisPro Software system.
Jana2006 (Petricek, Dusek & Palatinus, 2006)'
;
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_solution
'SIR2006: the program, J. Appl. Cryst, (2003). 36, 1103'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.80
_diffrn_measured_fraction_theta_max 0.77
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford diffraction XCalibur II'
_diffrn_measurement_method       '\w or \f scans'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22796
_diffrn_reflns_reduction_process
;
Non overlapped Bragg spots merged in Laue class 2/m after determination
of twin overlap from UB matrix and profiles.
Restriction to non overlapping reflections for the refinement limits
the completeness up to 2\qmax = 31.78.
Despite this, the reflections/parameters ratio is 1779/72.
;
_diffrn_reflns_theta_full        31.04
_diffrn_reflns_theta_max         31.78
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       'translucid plate cut from larger fragment'
_exptl_crystal_F_000             608.2
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.42
_refine_diff_density_min         -3.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    9.41
_refine_ls_goodness_of_fit_ref   7.97
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    2
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1779
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.0015
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                1288
_reflns_number_total             1779
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b822163d.txt
_cod_data_source_block           IM-19_dmf
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7200803