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_7218611
_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 Fe N4 O, 0.6(C4H9NO)'
_chemical_formula_sum            'C8.4 H10.4 Fe N4.6 O1.6'
_chemical_formula_weight         257.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8424(19)
_cell_length_b                   6.6238(9)
_cell_length_c                   11.7467(18)
_cell_measurement_reflns_used    692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      3.47
_cell_volume                     1154.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Mercury
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \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  0.1086
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4549
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             527
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
The unit cell contains 2.4 DMAc solvent molecules 
which have been treated as a difufuse contribution 
to the overal scattering without specific atom 
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                512
_reflns_number_total             670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01583e2.cif
_cod_data_source_block           Fe-CFA-6
_cod_depositor_comments
'Adding full bibliography for 7218611--7218612.cif.'
_cod_original_formula_sum        'C8.40 H10.40 Fe N4.60 O1.60'
_cod_database_code               7218611