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_7200804
_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), 0.375 (H O2 C C6 H4 C O2 H)
;
_chemical_formula_structural     '0.5(Ga O O2 C C6 H4 C O2)'
_chemical_formula_sum            'C7 H4.75 Ga0.5 O4'
_chemical_formula_weight         187.7
_chemical_name_common            'IM-19 ps'
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4370(2)
_cell_length_b                   6.7475(4)
_cell_length_c                   12.1541(4)
_cell_measurement_reflns_used    93162
_cell_measurement_temperature    293
_cell_measurement_theta_max      55.53
_cell_measurement_theta_min      2.88
_cell_volume                     1430.00(10)
_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 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       '\w or \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            84993
_diffrn_reflns_reduction_process
;
Main reflections and satellites up to order m=2 merged
in superspace group with JANA2006.
Sigma model taken from average reflections.
;
_diffrn_reflns_theta_full        44.13
_diffrn_reflns_theta_max         55.53
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description
'transparent parallelepiped cut from a larger fragment'
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.075
_refine_diff_density_max         9.36
_refine_diff_density_min         -2.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    7.75
_refine_ls_goodness_of_fit_ref   5.10
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    2
_refine_ls_number_parameters     89
_refine_ls_number_reflns         9127
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.0096
_refine_ls_shift/su_mean         0.0052
_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          0.2113
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                3875
_reflns_number_total             9127
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b822163d.txt
_cod_data_source_block           IM-19_ps
_cod_database_code               7200804