A new alkaline earth metal tetrafluoroterephthalate: [Ba(tfBDC)(DMF)(EtOH)]
Smets, Daniel; Sobieray, Miriam; Ruschewitz, Uwe; IUCrData 1 (2016) x161409–; doi:10.1107/S2414314616014097

data_1544072
_publ_section_title
;
 A new alkaline earth metal tetrafluoroterephthalate:
 [Ba(tfBDC)(DMF)(EtOH)]
;
_journal_coeditor_code           WM4024
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161409
_journal_paper_doi               10.1107/S2414314616014097
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Ba (C8 F4 O4) (C3 H7 N O) (C2 H6 O)]'
_chemical_formula_moiety         'C13 H13 Ba1 F4 N1 O6'
_chemical_formula_sum            'C13 H13 Ba F4 N O6'
_chemical_formula_weight         492.58
_chemical_name_systematic
Poly[(dimethylformamide-1\k<i>O</i>)(ethanol-1\k<i>O</i>)(\m~5~-2,3,5,6-tetrafluorobenzenedicarboxylato-1:2\k^2^<i>O</i>;1:3\k^2^<i>O</i>';4\k<i>O</i>'';5\k<i>O</i>''')barium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 127.366(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4745(8)
_cell_length_b                   7.4295(2)
_cell_length_c                   26.1730(11)
_cell_measurement_reflns_used    19777
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.788
_cell_measurement_theta_min      1.958
_cell_volume                     3318.8(2)
_computing_cell_refinement
;
X-AREA (Stoe, 2002)
;
_computing_data_collection
;
X-AREA (Stoe, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39756
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.788
_diffrn_reflns_theta_min         1.958
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.8075
_exptl_absorpt_correction_T_min  0.5894
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>XRED-32</i> and <i>XSHAPE</i>; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_description       rod
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.819
_refine_diff_density_min         -1.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7048
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+2.4924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                5576
_reflns_number_total             7048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4024sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H13 Ba1 F4 N1 O6'
_cod_database_code               1544072
_shelx_hkl_checksum              97052
_shelx_res_checksum              42603
_shelxl_version_number           .2013
_cod_database_fobs_code 1544072