#------------------------------------------------------------------------------
#$Date: 2017-05-03 04:06:56 +0200 (Wed 03 de May de 2017) $
#$Revision: 195901 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/28/7042853.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7042853
loop_
_publ_author_name
'Fritzsche, Julia Christina'
'Grzywa, Maciej'
'Denysenko, Dmytro'
'Bon, Volodymyr'
'Senkovska, Irena'
'Kaskel, Stefan'
'Volkmer, Dirk'
_publ_section_title
;
 CFA-4 - a fluorinated metal-organic framework with exchangeable
 interchannel cations
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00582B
_journal_year                    2017
_chemical_formula_moiety         'C16 H6 F12 N4, 2(C H4 O)'
_chemical_formula_sum            'C18 H14 F12 N4 O2'
_chemical_formula_weight         546.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.494(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8990(5)
_cell_length_b                   14.7907(7)
_cell_length_c                   8.9987(8)
_cell_measurement_reflns_used    5311
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.43
_cell_volume                     1102.06(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 4.1'
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12273
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.077
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_min         2.432
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block crystal'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²+1.4120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                864
_reflns_number_total             1026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00582b2.cif
_cod_data_source_block           ju_206b
_cod_database_code               7042853
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
F1 F 0.60196(11) 0.20342(6) 0.88063(11) 0.0254(3) Uani 1 1 d . . .
F2 F 0.42025(12) 0.30659(6) 0.82799(11) 0.0266(3) Uani 1 1 d . . .
F3 F 0.35445(12) 0.16949(6) 0.75137(11) 0.0290(3) Uani 1 1 d . . .
O1 O 0.5194(2) 0.500000 0.74112(19) 0.0268(4) Uani 1 2 d S T P
H1 H 0.517995 0.547666 0.689865 0.040 Uiso 0.5 1 calc R U P
N1 N 0.49033(15) 0.34004(8) 0.57018(14) 0.0162(3) Uani 1 1 d . . .
H1A H 0.482352 0.388224 0.624176 0.019 Uiso 0.5 1 calc R U P
C1 C 0.48515(17) 0.25371(9) 0.61466(18) 0.0151(3) Uani 1 1 d . . .
C2 C 0.500000 0.19504(14) 0.500000 0.0150(4) Uani 1 2 d S T P
C3 C 0.46554(18) 0.23320(10) 0.76856(18) 0.0175(3) Uani 1 1 d . . .
C4 C 0.500000 0.09475(14) 0.500000 0.0148(4) Uani 1 2 d S T P
C5 C 0.38807(18) 0.04692(10) 0.37538(18) 0.0182(3) Uani 1 1 d . . .
H5 H 0.310859 0.078749 0.289421 0.022 Uiso 1 1 calc R U .
C6 C 0.6578(3) 0.500000 0.8849(3) 0.0349(6) Uani 1 2 d S T P
H6A H 0.638173 0.460735 0.963595 0.052 Uiso 0.5 1 calc R U P
H6B H 0.679307 0.561709 0.927021 0.052 Uiso 0.5 1 calc R U P
H6C H 0.751268 0.477556 0.863036 0.052 Uiso 0.5 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 O1 H1 109.5 . .
C6 O1 H1 109.5(8) . 6_565
H1 O1 H1 114.1 . 6_565
N1 N1 C1 108.18(8) 2_656 .
N1 N1 H1A 125.9 2_656 .
C1 N1 H1A 125.9 . .
N1 C1 C2 110.41(13) . .
N1 C1 C3 119.93(13) . .
C2 C1 C3 129.65(13) . .
C1 C2 C1 102.81(18) . 2_656
C1 C2 C4 128.59(9) . .
C1 C2 C4 128.60(9) 2_656 .
F3 C3 F2 107.53(12) . .
F3 C3 F1 106.52(12) . .
F2 C3 F1 106.82(12) . .
F3 C3 C1 111.76(12) . .
F2 C3 C1 111.24(12) . .
F1 C3 C1 112.65(12) . .
C5 C4 C5 118.81(19) 2_656 .
C5 C4 C2 120.60(10) 2_656 .
C5 C4 C2 120.60(10) . .
C4 C5 C5 120.60(10) . 6
C4 C5 H5 119.7 . .
C5 C5 H5 119.7 6 .
O1 C6 H6A 109.5 . .
O1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O1 C6 H6A 109.5(4) . 6_565
H6A C6 H6A 72.7 . 6_565
H6B C6 H6A 39.6 . 6_565
H6C C6 H6A 137.3 . 6_565
O1 C6 H6B 109.47(13) . 6_565
H6A C6 H6B 39.6 . 6_565
H6B C6 H6B 137.3 . 6_565
H6C C6 H6B 72.7 . 6_565
H6A C6 H6B 109.5 6_565 6_565
O1 C6 H6C 109.5(3) . 6_565
H6A C6 H6C 137.3 . 6_565
H6B C6 H6C 72.7 . 6_565
H6C C6 H6C 39.6 . 6_565
H6A C6 H6C 109.5 6_565 6_565
H6B C6 H6C 109.5 6_565 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C3 1.3371(18) .
F2 C3 1.3359(18) .
F3 C3 1.3331(18) .
O1 C6 1.422(3) .
O1 H1 0.8400 .
O1 H1 0.84(3) 6_565
N1 N1 1.336(2) 2_656
N1 C1 1.3440(19) .
N1 H1A 0.8800 .
C1 C2 1.3910(19) .
C1 C3 1.489(2) .
C2 C4 1.483(3) .
C4 C5 1.3898(18) 2_656
C4 C5 1.3898(18) .
C5 C5 1.388(3) 6
C5 H5 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C6 H6A 0.98(2) 6_565
C6 H6B 0.980(6) 6_565
C6 H6C 0.980(14) 6_565
