#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:09:46 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180468 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/37/7213756.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_7213756
loop_
_publ_author_name
'Vilela, Sérgio M. F.'
'Fernandes, José A.'
'Ananias, Duarte'
'Carlos, Luís D.'
'Rocha, João'
'Tomé, João P. C.'
'Almeida Paz, Filipe A.'
_publ_section_title
;
 Photoluminescent layered lanthanide--organic framework based on a novel
 trifluorotriphosphonate organic linker
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              344
_journal_paper_doi               10.1039/c3ce41482e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C9 H6 Cl3 F3'
_chemical_formula_sum            'C9 H6 Cl3 F3'
_chemical_formula_weight         277.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '25 July 2013'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1025(3)
_cell_length_b                   8.7996(3)
_cell_length_c                   14.9510(6)
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.77
_cell_measurement_theta_min      2.69
_cell_volume                     1065.99(7)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'ω / φ 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18734
_diffrn_reflns_theta_full        33.08
_diffrn_reflns_theta_max         33.08
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0314
_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/[σ²(Fo²)+(0.0275P)²+0.3250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                3530
_reflns_number_total             4042
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3ce41482e.txt
_cod_data_source_block           L1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7213756
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'
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
Cl1 Cl 0.61830(5) 0.86012(5) -0.12565(3) 0.03440(10) Uani 1 1 d .
Cl2 Cl 0.69379(6) 0.84703(5) 0.27713(3) 0.03576(10) Uani 1 1 d .
Cl3 Cl 0.74646(6) 0.12318(4) 0.07473(4) 0.04097(11) Uani 1 1 d .
C1 C 0.57999(17) 0.62777(16) -0.00599(9) 0.0196(2) Uani 1 1 d .
C2 C 0.67966(19) 0.49916(17) -0.00722(9) 0.0203(3) Uani 1 1 d .
C3 C 0.74922(18) 0.43214(15) 0.06806(10) 0.0212(3) Uani 1 1 d .
C4 C 0.70792(18) 0.49944(16) 0.14901(9) 0.0204(3) Uani 1 1 d .
C5 C 0.60793(17) 0.62671(16) 0.15767(9) 0.0198(2) Uani 1 1 d .
C6 C 0.55008(17) 0.68830(15) 0.07811(9) 0.0187(2) Uani 1 1 d .
C7 C 0.5069(2) 0.69386(18) -0.08908(10) 0.0257(3) Uani 1 1 d .
H7A H 0.3904 0.7215 -0.0777 0.031 Uiso 1 1 calc R
H7B H 0.5087 0.6165 -0.1371 0.031 Uiso 1 1 calc R
C8 C 0.8607(2) 0.29714(18) 0.06259(12) 0.0290(3) Uani 1 1 d .
H8A H 0.9452 0.3036 0.1103 0.035 Uiso 1 1 calc R
H8B H 0.9183 0.2972 0.0042 0.035 Uiso 1 1 calc R
C9 C 0.5608(2) 0.69076(18) 0.24676(10) 0.0259(3) Uani 1 1 d .
H9A H 0.5685 0.6102 0.2928 0.031 Uiso 1 1 calc R
H9B H 0.4449 0.7264 0.2446 0.031 Uiso 1 1 calc R
F1 F 0.71212(13) 0.43512(11) -0.08736(6) 0.0301(2) Uani 1 1 d .
F2 F 0.76957(12) 0.43678(10) 0.22429(6) 0.0297(2) Uani 1 1 d .
F3 F 0.45852(11) 0.81606(10) 0.08308(6) 0.02672(19) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.03030(19) 0.02690(19) 0.0460(2) 0.01676(17) 0.00485(16) 0.00071(16)
Cl2 0.0468(2) 0.02513(19) 0.03540(19) -0.00905(15) -0.00179(17) -0.00403(17)
Cl3 0.0376(2) 0.01714(16) 0.0681(3) 0.00161(18) 0.0067(2) 0.00491(17)
C1 0.0179(6) 0.0176(6) 0.0231(6) 0.0025(5) -0.0008(5) -0.0036(5)
C2 0.0211(7) 0.0184(6) 0.0214(6) -0.0012(5) 0.0036(5) -0.0026(5)
C3 0.0189(6) 0.0156(5) 0.0291(6) 0.0014(5) 0.0021(5) 0.0009(5)
C4 0.0199(7) 0.0192(6) 0.0221(6) 0.0052(5) -0.0018(5) -0.0008(5)
C5 0.0195(6) 0.0176(6) 0.0223(6) -0.0002(5) 0.0016(5) -0.0020(6)
C6 0.0153(6) 0.0142(5) 0.0265(6) 0.0012(5) 0.0003(5) 0.0003(5)
C7 0.0264(7) 0.0252(7) 0.0255(7) 0.0078(6) -0.0025(6) -0.0036(6)
C8 0.0258(8) 0.0203(7) 0.0409(9) 0.0031(6) 0.0065(6) 0.0037(6)
C9 0.0290(7) 0.0253(7) 0.0235(6) -0.0034(5) 0.0035(6) -0.0022(6)
F1 0.0381(6) 0.0281(5) 0.0239(4) -0.0049(3) 0.0067(4) 0.0011(4)
F2 0.0341(5) 0.0287(5) 0.0261(4) 0.0091(4) -0.0050(4) 0.0037(4)
F3 0.0240(4) 0.0202(4) 0.0360(5) 0.0010(4) 0.0011(3) 0.0069(4)
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C6 C1 C2 115.21(12)
C6 C1 C7 122.35(13)
C2 C1 C7 122.42(12)
F1 C2 C3 117.55(13)
F1 C2 C1 117.68(12)
C3 C2 C1 124.76(13)
C4 C3 C2 115.29(13)
C4 C3 C8 122.17(13)
C2 C3 C8 122.54(13)
F2 C4 C5 117.90(12)
F2 C4 C3 117.62(13)
C5 C4 C3 124.48(12)
C4 C5 C6 115.59(12)
C4 C5 C9 122.42(12)
C6 C5 C9 121.96(13)
F3 C6 C1 117.78(12)
F3 C6 C5 117.62(12)
C1 C6 C5 124.59(13)
C1 C7 Cl1 111.69(11)
C1 C7 H7A 109.3
Cl1 C7 H7A 109.3
C1 C7 H7B 109.3
Cl1 C7 H7B 109.3
H7A C7 H7B 107.9
C3 C8 Cl3 111.11(11)
C3 C8 H8A 109.4
Cl3 C8 H8A 109.4
C3 C8 H8B 109.4
Cl3 C8 H8B 109.4
H8A C8 H8B 108.0
C5 C9 Cl2 111.00(11)
C5 C9 H9A 109.4
Cl2 C9 H9A 109.4
C5 C9 H9B 109.4
Cl2 C9 H9B 109.4
H9A C9 H9B 108.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C7 1.8039(16)
Cl2 C9 1.8052(16)
Cl3 C8 1.7980(16)
C1 C6 1.3869(19)
C1 C2 1.390(2)
C1 C7 1.4939(19)
C2 F1 1.3500(16)
C2 C3 1.390(2)
C3 C4 1.388(2)
C3 C8 1.495(2)
C4 F2 1.3492(16)
C4 C5 1.388(2)
C5 C6 1.3887(19)
C5 C9 1.4960(19)
C6 F3 1.3490(16)
C7 H7A 0.9900
C7 H7B 0.9900
C8 H8A 0.9900
C8 H8B 0.9900
C9 H9A 0.9900
C9 H9B 0.9900
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
C6 C1 C2 F1 179.69(12)
C7 C1 C2 F1 1.1(2)
C6 C1 C2 C3 -0.7(2)
C7 C1 C2 C3 -179.28(14)
F1 C2 C3 C4 -178.07(13)
C1 C2 C3 C4 2.3(2)
F1 C2 C3 C8 1.9(2)
C1 C2 C3 C8 -177.67(14)
C2 C3 C4 F2 178.69(13)
C8 C3 C4 F2 -1.3(2)
C2 C3 C4 C5 -1.4(2)
C8 C3 C4 C5 178.57(14)
F2 C4 C5 C6 178.92(12)
C3 C4 C5 C6 -1.0(2)
F2 C4 C5 C9 -3.0(2)
C3 C4 C5 C9 177.13(14)
C2 C1 C6 F3 177.89(12)
C7 C1 C6 F3 -3.5(2)
C2 C1 C6 C5 -2.0(2)
C7 C1 C6 C5 176.53(14)
C4 C5 C6 F3 -177.11(12)
C9 C5 C6 F3 4.8(2)
C4 C5 C6 C1 2.8(2)
C9 C5 C6 C1 -175.28(14)
C6 C1 C7 Cl1 79.21(16)
C2 C1 C7 Cl1 -102.33(15)
C4 C3 C8 Cl3 87.05(16)
C2 C3 C8 Cl3 -92.96(16)
C4 C5 C9 Cl2 97.10(15)
C6 C5 C9 Cl2 -84.93(16)
