Fe/Ga-CFA-6‒ metal organic frameworks featuring trivalent metal centers and the 4,4′-bipyrazolyl ligand
Spirkl, Sebastian; Grzywa, Maciej; Zehe, Christoph S.; Senker, Jürgen; Demeshko, Serhiy; Meyer, Franc; Riegg, Stefan; Volkmer, Dirk; CrystEngComm 17 (2015) 313–; doi:10.1039/C4CE01583E

data_7218612
_publ_section_title
;
 Fe/Ga-CFA-6-- metal organic frameworks featuring trivalent metal centers
 and the 4,4&#x2032;-bipyrazolyl ligand
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              313
_journal_paper_doi               10.1039/C4CE01583E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C6 H5 Ga1 N4 O1, 2H2O'
_chemical_formula_sum            'C6 H9 Ga N4 O3'
_chemical_formula_weight         254.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8281(16)
_cell_length_b                   6.4872(5)
_cell_length_c                   11.3503(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1091.82(19)
_computing_cell_refinement       Jana2006
_computing_data_collection       'Diffractometer software'
_computing_molecular_graphics    'DIAMOND 3.0'
_computing_publication_material  Word
_computing_structure_refinement  Jana2006
_computing_structure_solution
'Crystal model from Fe-CFA6 crystal structure'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 Meteor
_diffrn_detector_type            1D
_diffrn_measurement_device       Seifert
_diffrn_measurement_device_type  'XRD 3003 TT'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   X-ray
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.422
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.5501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_F_000             476
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        65.000
_pd_meas_2theta_range_min        5.020
_pd_meas_number_of_points        3000
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        65
_pd_proc_2theta_range_min        5.02
_pd_proc_ls_background_function  '25 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0604
_pd_proc_ls_prof_wR_expected     0.0121
_pd_proc_ls_prof_wR_factor       0.0851
_refine_ls_goodness_of_fit_all   3.02
_refine_ls_number_constraints    0
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.0015
_refine_ls_shift/su_mean         0.0004
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0962
_refine_ls_wR_factor_gt          0.0962
_cod_data_source_file            c4ce01583e2.cif
_cod_data_source_block           Ga-CFA-6
_cod_depositor_comments
'Adding full bibliography for 7218611--7218612.cif.'
_cod_original_formula_sum        'C6 H9 Ga1 N4 O3'
_cod_database_code               7218612