#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504217.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_4504217
loop_
_publ_author_name
'Wang, Zhenqiang'
'Kravtsov, Victor Ch.'
'Walsh, Rosa B.'
'Zaworotko, Michael J.'
_publ_section_title
;
 Guest-Dependent Cavities in Two-Dimensional Metal−Organic
 Frameworks Sustained by Tetrafluoro-1,3-benzenedicarboxylate
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1154
_journal_paper_doi               10.1021/cg070055d
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C34 H14 Cu2 F8 N2 O8'
_chemical_formula_weight         857.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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                   12.2599(9)
_cell_length_b                   12.1377(9)
_cell_length_c                   21.1716(16)
_cell_measurement_reflns_used    6178
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.55
_cell_volume                     3150.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18652
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+3.4115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                2989
_reflns_number_total             3743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070055dsi20070312_092130.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4504217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 1.02855(3) 0.48036(3) 0.062035(15) 0.01284(11) Uani 1 1 d .
F1 F 0.64957(15) 0.62329(14) 0.09953(9) 0.0248(4) Uani 1 1 d .
F2 F 0.43936(15) 0.56272(16) 0.11976(9) 0.0284(5) Uani 1 1 d .
F3 F 0.78259(14) 0.78668(15) -0.00229(8) 0.0227(4) Uani 1 1 d .
F4 F 1.13014(14) 0.86084(15) 0.08326(9) 0.0246(4) Uani 1 1 d .
O1 O 1.01964(18) 0.64242(18) 0.06583(10) 0.0205(5) Uani 1 1 d .
O2 O 0.87052(17) 0.47451(18) 0.08081(10) 0.0204(5) Uani 1 1 d .
O3 O 1.17277(17) 0.49405(17) 0.02125(10) 0.0180(5) Uani 1 1 d .
O4 O 1.02346(18) 0.32492(17) 0.03596(10) 0.0183(4) Uani 1 1 d .
N1 N 1.1062(2) 0.4695(2) 0.15413(11) 0.0180(5) Uani 1 1 d .
C1 C 0.8054(2) 0.4829(2) 0.03491(14) 0.0155(6) Uani 1 1 d .
C2 C 0.6869(2) 0.4554(2) 0.04746(13) 0.0143(6) Uani 1 1 d .
C3 C 0.6158(3) 0.5240(2) 0.07916(14) 0.0166(6) Uani 1 1 d .
C4 C 0.5083(3) 0.4932(2) 0.09018(14) 0.0181(6) Uani 1 1 d .
C5 C 0.9896(2) 0.7024(2) 0.02070(14) 0.0144(6) Uani 1 1 d .
C6 C 0.9587(2) 0.8188(2) 0.03815(13) 0.0149(6) Uani 1 1 d .
C7 C 0.8532(2) 0.8552(2) 0.02714(13) 0.0154(6) Uani 1 1 d .
C8 C 1.0270(2) 0.8903(3) 0.07075(14) 0.0168(6) Uani 1 1 d .
C9 C 1.1861(3) 0.5408(3) 0.16359(15) 0.0224(7) Uani 1 1 d .
H9 H 1.1992 0.5950 0.1321 0.027 Uiso 1 1 calc R
C10 C 1.2528(3) 0.5410(3) 0.21770(16) 0.0282(8) Uani 1 1 d .
H10 H 1.3085 0.5948 0.2225 0.034 Uiso 1 1 calc R
C11 C 1.2366(3) 0.4630(3) 0.26326(15) 0.0294(8) Uani 1 1 d .
H11 H 1.2813 0.4616 0.2999 0.035 Uiso 1 1 calc R
C12 C 1.1527(3) 0.3843(3) 0.25531(14) 0.0238(7) Uani 1 1 d .
C13 C 1.1296(3) 0.3001(3) 0.29990(15) 0.0352(9) Uani 1 1 d .
H13 H 1.1732 0.2939 0.3368 0.042 Uiso 1 1 calc R
C14 C 1.0465(4) 0.2287(3) 0.29077(16) 0.0371(10) Uani 1 1 d .
H14 H 1.0315 0.1737 0.3215 0.045 Uiso 1 1 calc R
C15 C 0.9823(3) 0.2356(3) 0.23594(16) 0.0341(9) Uani 1 1 d .
H15 H 0.9240 0.1851 0.2302 0.041 Uiso 1 1 calc R
C16 C 1.0019(3) 0.3134(3) 0.19074(15) 0.0234(7) Uani 1 1 d .
H16 H 0.9584 0.3159 0.1536 0.028 Uiso 1 1 calc R
C17 C 1.0873(3) 0.3903(3) 0.19958(13) 0.0180(6) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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
O4 Cu1 O1 165.17(9) . .
O4 Cu1 O3 89.22(9) . .
O1 Cu1 O3 89.06(9) . .
O4 Cu1 O2 89.48(9) . .
O1 Cu1 O2 88.47(9) . .
O3 Cu1 O2 165.33(9) . .
O4 Cu1 N1 101.97(9) . .
O1 Cu1 N1 92.77(9) . .
O3 Cu1 N1 90.31(9) . .
O2 Cu1 N1 104.25(9) . .
O4 Cu1 Cu1 83.71(6) . 5_765
O1 Cu1 Cu1 81.51(6) . 5_765
O3 Cu1 Cu1 78.25(6) . 5_765
O2 Cu1 Cu1 87.08(6) . 5_765
N1 Cu1 Cu1 167.24(7) . 5_765
C5 O1 Cu1 124.30(19) . .
C1 O2 Cu1 117.53(19) . .
C1 O3 Cu1 128.8(2) 5_765 .
C5 O4 Cu1 121.76(19) 5_765 .
C9 N1 C17 118.3(3) . .
C9 N1 Cu1 114.8(2) . .
C17 N1 Cu1 126.5(2) . .
O3 C1 O2 127.9(3) 5_765 .
O3 C1 C2 114.9(3) 5_765 .
O2 C1 C2 117.0(3) . .
C3 C2 C7 117.3(3) . 8_755
C3 C2 C1 124.0(3) . .
C7 C2 C1 118.7(3) 8_755 .
F1 C3 C2 120.1(3) . .
F1 C3 C4 118.6(3) . .
C2 C3 C4 121.2(3) . .
F2 C4 C8 120.5(3) . 8_755
F2 C4 C3 120.2(3) . .
C8 C4 C3 119.3(3) 8_755 .
O4 C5 O1 127.6(3) 5_765 .
O4 C5 C6 116.7(3) 5_765 .
O1 C5 C6 115.5(3) . .
C7 C6 C8 116.6(3) . .
C7 C6 C5 119.4(3) . .
C8 C6 C5 123.7(3) . .
F3 C7 C2 117.2(3) . 8_765
F3 C7 C6 118.6(3) . .
C2 C7 C6 124.1(3) 8_765 .
F4 C8 C4 118.5(3) . 8_765
F4 C8 C6 120.0(3) . .
C4 C8 C6 121.5(3) 8_765 .
N1 C9 C10 123.7(3) . .
C11 C10 C9 119.3(3) . .
C10 C11 C12 119.3(3) . .
C11 C12 C13 123.5(3) . .
C11 C12 C17 118.2(3) . .
C13 C12 C17 118.3(3) . .
C14 C13 C12 121.1(3) . .
C13 C14 C15 120.1(3) . .
C16 C15 C14 121.5(4) . .
C15 C16 C17 119.6(3) . .
N1 C17 C16 119.4(3) . .
N1 C17 C12 121.2(3) . .
C16 C17 C12 119.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.967(2) .
Cu1 O1 1.972(2) .
Cu1 O3 1.975(2) .
Cu1 O2 1.979(2) .
Cu1 N1 2.174(2) .
Cu1 Cu1 2.7599(7) 5_765
F1 C3 1.345(3) .
F2 C4 1.349(3) .
F3 C7 1.352(3) .
F4 C8 1.340(3) .
O1 C5 1.257(3) .
O2 C1 1.262(4) .
O3 C1 1.251(4) 5_765
O4 C5 1.255(4) 5_765
N1 C9 1.323(4) .
N1 C17 1.379(4) .
C1 O3 1.251(4) 5_765
C1 C2 1.514(4) .
C2 C3 1.379(4) .
C2 C7 1.381(4) 8_755
C3 C4 1.390(4) .
C4 C8 1.384(4) 8_755
C5 O4 1.255(4) 5_765
C5 C6 1.509(4) .
C6 C7 1.387(4) .
C6 C8 1.390(4) .
C7 C2 1.381(4) 8_765
C8 C4 1.384(4) 8_765
C9 C10 1.408(4) .
C10 C11 1.366(5) .
C11 C12 1.413(5) .
C12 C13 1.420(5) .
C12 C17 1.428(4) .
C13 C14 1.351(6) .
C14 C15 1.405(5) .
C15 C16 1.366(4) .
C16 C17 1.415(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Cu1 O1 C5 -1.0(5) . .
O3 Cu1 O1 C5 82.4(2) . .
O2 Cu1 O1 C5 -83.2(2) . .
N1 Cu1 O1 C5 172.6(2) . .
Cu1 Cu1 O1 C5 4.1(2) 5_765 .
O4 Cu1 O2 C1 -80.0(2) . .
O1 Cu1 O2 C1 85.3(2) . .
O3 Cu1 O2 C1 4.9(5) . .
N1 Cu1 O2 C1 177.8(2) . .
Cu1 Cu1 O2 C1 3.8(2) 5_765 .
O4 Cu1 O3 C1 87.3(3) . 5_765
O1 Cu1 O3 C1 -78.0(2) . 5_765
O2 Cu1 O3 C1 2.3(5) . 5_765
N1 Cu1 O3 C1 -170.8(3) . 5_765
Cu1 Cu1 O3 C1 3.5(2) 5_765 5_765
O1 Cu1 O4 C5 12.2(5) . 5_765
O3 Cu1 O4 C5 -71.2(2) . 5_765
O2 Cu1 O4 C5 94.2(2) . 5_765
N1 Cu1 O4 C5 -161.3(2) . 5_765
Cu1 Cu1 O4 C5 7.1(2) 5_765 5_765
O4 Cu1 N1 C9 133.1(2) . .
O1 Cu1 N1 C9 -45.2(2) . .
O3 Cu1 N1 C9 43.9(2) . .
O2 Cu1 N1 C9 -134.3(2) . .
Cu1 Cu1 N1 C9 17.7(5) 5_765 .
O4 Cu1 N1 C17 -40.2(3) . .
O1 Cu1 N1 C17 141.5(2) . .
O3 Cu1 N1 C17 -129.4(2) . .
O2 Cu1 N1 C17 52.4(3) . .
Cu1 Cu1 N1 C17 -155.6(2) 5_765 .
Cu1 O2 C1 O3 -8.0(4) . 5_765
Cu1 O2 C1 C2 167.93(19) . .
O3 C1 C2 C3 -107.6(3) 5_765 .
O2 C1 C2 C3 75.9(4) . .
O3 C1 C2 C7 73.5(4) 5_765 8_755
O2 C1 C2 C7 -103.0(3) . 8_755
C7 C2 C3 F1 -179.2(3) 8_755 .
C1 C2 C3 F1 1.9(4) . .
C7 C2 C3 C4 0.0(4) 8_755 .
C1 C2 C3 C4 -178.8(3) . .
F1 C3 C4 F2 1.1(4) . .
C2 C3 C4 F2 -178.2(3) . .
F1 C3 C4 C8 -178.6(3) . 8_755
C2 C3 C4 C8 2.1(5) . 8_755
Cu1 O1 C5 O4 -11.9(4) . 5_765
Cu1 O1 C5 C6 163.68(19) . .
O4 C5 C6 C7 57.6(4) 5_765 .
O1 C5 C6 C7 -118.4(3) . .
O4 C5 C6 C8 -129.0(3) 5_765 .
O1 C5 C6 C8 55.0(4) . .
C8 C6 C7 F3 -177.5(2) . .
C5 C6 C7 F3 -3.6(4) . .
C8 C6 C7 C2 -1.2(4) . 8_765
C5 C6 C7 C2 172.6(3) . 8_765
C7 C6 C8 F4 179.9(3) . .
C5 C6 C8 F4 6.3(4) . .
C7 C6 C8 C4 -1.0(4) . 8_765
C5 C6 C8 C4 -174.6(3) . 8_765
C17 N1 C9 C10 -0.4(5) . .
Cu1 N1 C9 C10 -174.2(3) . .
N1 C9 C10 C11 0.9(5) . .
C9 C10 C11 C12 -0.5(5) . .
C10 C11 C12 C13 180.0(3) . .
C10 C11 C12 C17 -0.4(5) . .
C11 C12 C13 C14 178.3(3) . .
C17 C12 C13 C14 -1.4(5) . .
C12 C13 C14 C15 1.1(6) . .
C13 C14 C15 C16 0.2(6) . .
C14 C15 C16 C17 -1.2(5) . .
C9 N1 C17 C16 179.6(3) . .
Cu1 N1 C17 C16 -7.3(4) . .
C9 N1 C17 C12 -0.6(4) . .
Cu1 N1 C17 C12 172.5(2) . .
C15 C16 C17 N1 -179.4(3) . .
C15 C16 C17 C12 0.8(5) . .
C11 C12 C17 N1 0.9(4) . .
C13 C12 C17 N1 -179.4(3) . .
C11 C12 C17 C16 -179.3(3) . .
C13 C12 C17 C16 0.4(4) . .
