#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331675.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_4331675
loop_
_publ_author_name
'Shin-ichiro Noro'
'Yuh Hijikata'
'Munehiro Inukai'
'Tomohiro Fukushima'
'Satoshi Horike'
'Masakazu Higuchi'
'Susumu Kitagawa'
'Tomoyuki Akutagawa'
'Takayoshi Nakamura'
_publ_section_title
;
 Highly Selective CO2 Adsorption Accompanied with Low-Energy Regeneration
 in a Two-Dimensional Cu(II) Porous Coordination Polymer with Inorganic
 Fluorinated PF6- Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              280
_journal_page_last               285
_journal_paper_doi               10.1021/ic301823j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C26 H40 Cu F12 N4 O6 P2 '
_chemical_formula_sum            'C26 H40 Cu F12 N4 O6 P2'
_chemical_formula_weight         858.10
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   16.1603(3)
_cell_length_b                   14.9216(4)
_cell_length_c                   30.3050(6)
_cell_measurement_reflns_used    76493
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7307.7(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            110594
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       prism
_exptl_crystal_F_000             3512.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         32.30
_refine_diff_density_min         -8.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     431
_refine_ls_number_reflns         52516
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    5025.4800    7045.5500    2222.1500
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                52516
_reflns_number_total             8348
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic301823j_si_001.cif
_cod_data_source_block           '_090126test'
_cod_original_formula_sum        'C26 H40 Cu F12 N4 O6 P2 '
_cod_database_code               4331675
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+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
Cu(1) Cu 0.394770(10) 0.196270(10) 0.1228 0.01959(3) Uani 1.00 1 d .
P(1) P 0.39381(3) 0.47502(3) 0.14622(2) 0.04295(12) Uani 1.00 1 d .
P(2) P 0.66611(4) -0.03985(5) 0.05999(2) 0.06522(19) Uani 1.00 1 d .
F(1) F 0.39550(6) 0.36837(7) 0.13956(3) 0.0464(2) Uani 1.00 1 d .
F(2) F 0.38755(10) 0.58176(9) 0.14862(6) 0.0985(5) Uani 1.00 1 d .
F(3) F 0.49065(7) 0.47423(13) 0.15031(7) 0.1212(6) Uani 1.00 1 d .
F(4) F 0.29675(6) 0.47373(9) 0.14055(5) 0.0736(4) Uani 1.00 1 d .
F(5) F 0.38098(11) 0.45986(13) 0.19706(4) 0.1146(6) Uani 1.00 1 d .
F(6) F 0.40485(11) 0.48509(10) 0.09456(5) 0.0968(5) Uani 1.00 1 d .
F(7) F 0.66715(10) 0.06573(12) 0.07364(5) 0.1005(5) Uani 1.00 1 d .
F(8) F 0.66753(12) -0.13971(12) 0.04279(8) 0.1326(8) Uani 1.00 1 d .
F(9) F 0.72121(13) -0.01283(12) 0.01994(6) 0.1242(7) Uani 1.00 1 d .
F(10) F 0.61151(12) -0.05948(18) 0.10092(6) 0.1595(9) Uani 1.00 1 d .
F(11) F 0.74642(10) -0.05754(17) 0.08715(6) 0.1470(8) Uani 1.00 1 d .
F(12) F 0.58543(11) -0.02259(12) 0.03077(6) 0.1143(6) Uani 1.00 1 d .
O(1) O 0.40602(6) 0.04238(7) 0.11796(3) 0.0338(2) Uani 1.00 1 d .
O(2) O 0.04407(10) 0.44690(11) 0.18885(5) 0.0657(4) Uani 1.00 1 d .
O(3) O 0.7563(2) 0.4524(3) 0.18176(12) 0.2186(19) Uani 1.00 1 d .
N(1) N 0.48062(6) 0.22631(9) 0.07606(4) 0.0218(3) Uani 1.00 1 d .
N(2) N 0.80398(6) 0.28798(9) -0.07769(4) 0.0224(3) Uani 1.00 1 d .
N(3) N 0.48555(6) 0.19163(9) 0.16936(4) 0.0218(2) Uani 1.00 1 d .
N(4) N 0.80542(6) 0.19052(9) 0.32958(4) 0.0229(3) Uani 1.00 1 d .
C(1) C 0.48763(8) 0.17239(12) 0.04085(5) 0.0305(4) Uani 1.00 1 d .
C(2) C 0.54956(9) 0.18372(12) 0.00940(5) 0.0328(4) Uani 1.00 1 d .
C(3) C 0.60487(9) 0.25314(10) 0.01402(4) 0.0256(3) Uani 1.00 1 d .
C(4) C 0.59669(9) 0.31006(12) 0.04975(5) 0.0341(4) Uani 1.00 1 d .
C(5) C 0.53453(8) 0.29294(11) 0.08046(5) 0.0302(4) Uani 1.00 1 d .
C(6) C 0.79707(8) 0.21236(11) -0.05364(5) 0.0266(4) Uani 1.00 1 d .
C(7) C 0.73268(8) 0.19857(12) -0.02449(5) 0.0297(4) Uani 1.00 1 d .
C(8) C 0.67421(8) 0.26561(11) -0.01839(5) 0.0249(3) Uani 1.00 1 d .
C(9) C 0.68144(9) 0.34275(12) -0.04269(5) 0.0317(4) Uani 1.00 1 d .
C(10) C 0.74682(8) 0.35123(12) -0.07231(5) 0.0296(4) Uani 1.00 1 d .
C(11) C 0.55752(8) 0.14710(11) 0.16141(5) 0.0278(4) Uani 1.00 1 d .
C(12) C 0.62185(8) 0.14560(11) 0.19102(5) 0.0303(4) Uani 1.00 1 d .
C(13) C 0.61418(8) 0.18991(11) 0.23127(4) 0.0246(3) Uani 1.00 1 d .
C(14) C 0.53972(8) 0.23425(11) 0.23939(5) 0.0271(3) Uani 1.00 1 d .
C(15) C 0.47805(8) 0.23420(11) 0.20793(5) 0.0248(3) Uani 1.00 1 d .
C(16) C 0.79843(8) 0.12331(11) 0.30079(4) 0.0257(3) Uani 1.00 1 d .
C(17) C 0.73822(8) 0.12084(11) 0.26818(5) 0.0274(3) Uani 1.00 1 d .
C(18) C 0.68167(8) 0.19051(12) 0.26495(4) 0.0251(3) Uani 1.00 1 d .
C(19) C 0.68942(9) 0.26072(11) 0.29473(5) 0.0276(4) Uani 1.00 1 d .
C(20) C 0.75056(8) 0.25930(11) 0.32620(5) 0.0270(4) Uani 1.00 1 d .
C(21) C 0.38790(12) -0.02817(13) 0.08769(6) 0.0484(5) Uani 1.00 1 d .
C(22) C 0.0122(2) 0.4733(2) 0.22715(14) 0.1531(17) Uani 1.00 1 d .
C(23) C 0.6766(3) 0.4245(3) 0.19013(17) 0.174(2) Uani 1.00 1 d .
H(1) H 0.4490 0.1250 0.0372 0.037 Uiso 1.00 1 c R
H(2) H 0.5537 0.1437 -0.0149 0.040 Uiso 1.00 1 c R
H(3) H 0.6331 0.3595 0.0534 0.041 Uiso 1.00 1 c R
H(4) H 0.5304 0.3308 0.1056 0.036 Uiso 1.00 1 c R
H(5) H 0.8380 0.1671 -0.0567 0.033 Uiso 1.00 1 c R
H(6) H 0.7283 0.1436 -0.0089 0.035 Uiso 1.00 1 c R
H(7) H 0.6421 0.3896 -0.0394 0.038 Uiso 1.00 1 c R
H(8) H 0.7510 0.4045 -0.0893 0.036 Uiso 1.00 1 c R
H(9) H 0.5637 0.1160 0.1343 0.034 Uiso 1.00 1 c R
H(10) H 0.6714 0.1143 0.1841 0.037 Uiso 1.00 1 c R
H(11) H 0.5316 0.2647 0.2666 0.032 Uiso 1.00 1 c R
H(12) H 0.4283 0.2658 0.2140 0.029 Uiso 1.00 1 c R
H(13) H 0.8367 0.0752 0.3026 0.031 Uiso 1.00 1 c R
H(14) H 0.7355 0.0716 0.2484 0.033 Uiso 1.00 1 c R
H(15) H 0.6523 0.3100 0.2934 0.034 Uiso 1.00 1 c R
H(16) H 0.7546 0.3080 0.3463 0.033 Uiso 1.00 1 c R
H(17) H 0.3333 -0.0495 0.0928 0.060 Uiso 1.00 1 c R
H(18) H 0.4262 -0.0757 0.0918 0.059 Uiso 1.00 1 c R
H(19) H 0.3920 -0.0063 0.0583 0.060 Uiso 1.00 1 c R
H(20) H 0.6409 0.4721 0.1818 0.210 Uiso 1.00 1 c R
H(21) H 0.6702 0.4126 0.2207 0.210 Uiso 1.00 1 c R
H(22) H 0.6631 0.3724 0.1737 0.209 Uiso 1.00 1 c R
H(26) H -0.0398 0.5010 0.2218 0.184 Uiso 1.00 1 c R
H(27) H 0.0481 0.5147 0.2413 0.184 Uiso 1.00 1 c R
H(28) H 0.0046 0.4225 0.2456 0.184 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
