#------------------------------------------------------------------------------
#$Date: 2015-07-05 11:40:42 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140102 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/37/4123754.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_4123754
loop_
_publ_author_name
'Chen, Xianyin'
'Plonka, Anna M.'
'Banerjee, Debasis'
'Krishna, Rajamani'
'Schaef, Herbert T.'
'Ghose, Sanjit'
'Thallapally, Praveen K.'
'Parise, John B.'
_publ_section_title
;
 Direct Observation of Xe and Kr Adsorption in a Xe-Selective Microporous
 Metal-Organic Framework.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7007
_journal_page_last               7010
_journal_paper_doi               10.1021/jacs.5b02556
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C34 H20 Ca O8 Xe1.45'
_chemical_formula_weight         786.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.466(4)
_cell_angle_beta                 84.928(4)
_cell_angle_gamma                82.691(5)
_cell_formula_units_Z            1
_cell_length_a                   5.1812(3)
_cell_length_b                   10.7420(6)
_cell_length_c                   15.1224(6)
_cell_measurement_reflns_used    3535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.681
_cell_measurement_theta_min      4.797
_cell_volume                     825.41(7)
_computing_cell_refinement       CrysAlicPro
_computing_data_collection       CrysAlicPro
_computing_data_reduction        CrysAlicPro
_computing_molecular_graphics
'CrystalMaker (CrystalMaker, 2014) and Mercury (CCDC, 2014)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4962
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scabs'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10568
_diffrn_reflns_theta_full        74.50
_diffrn_reflns_theta_max         74.50
_diffrn_reflns_theta_min         8.38
_exptl_absorpt_coefficient_mu    13.489
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.3239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.512
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0423
_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)+(0.0893P)²+0.8276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2731
_reflns_number_total             3377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b02556_si_002.cif
_cod_data_source_block           SBMOF-2:Xe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123752--4123755.cif.
;
_cod_database_code               4123754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C -0.0158(5) 0.6297(3) 0.48541(17) 0.0200(5) Uani 1 1 d .
H1 H -0.0282 0.7193 0.4755 0.024 Uiso 1 1 calc R
C2 C 0.0857(5) 0.5673(3) 0.56424(17) 0.0199(5) Uani 1 1 d .
C3 C 0.0997(5) 0.4348(3) 0.57933(17) 0.0202(5) Uani 1 1 d .
C4 C 0.1897(5) 0.3598(3) 0.66371(18) 0.0203(5) Uani 1 1 d .
C5 C 0.4160(6) 0.2736(3) 0.66223(18) 0.0231(6) Uani 1 1 d .
H5 H 0.5085 0.2589 0.6068 0.028 Uiso 1 1 calc R
C6 C 0.5060(6) 0.2093(3) 0.74146(18) 0.0234(6) Uani 1 1 d .
H6 H 0.6636 0.1535 0.7402 0.028 Uiso 1 1 calc R
C7 C 0.1337(5) 0.3083(3) 0.82434(18) 0.0217(6) Uani 1 1 d .
H7 H 0.0337 0.3178 0.8793 0.026 Uiso 1 1 calc R
C8 C 0.0496(5) 0.3758(3) 0.74507(18) 0.0216(5) Uani 1 1 d .
H8 H -0.1054 0.4335 0.7465 0.026 Uiso 1 1 calc R
C9 C 0.3660(5) 0.2264(3) 0.82281(17) 0.0200(5) Uani 1 1 d .
C10 C 0.4674(5) 0.1601(3) 0.90891(18) 0.0205(5) Uani 1 1 d .
C11 C 0.1734(5) 0.6431(3) 0.63030(17) 0.0198(5) Uani 1 1 d .
C12 C 0.4016(5) 0.6035(3) 0.67280(18) 0.0219(6) Uani 1 1 d .
H12 H 0.5134 0.5321 0.6558 0.026 Uiso 1 1 calc R
C13 C 0.4676(5) 0.6677(3) 0.74000(18) 0.0225(6) Uani 1 1 d .
H13 H 0.6230 0.6395 0.7694 0.027 Uiso 1 1 calc R
C14 C 0.3054(5) 0.7738(3) 0.76433(18) 0.0212(5) Uani 1 1 d .
C15 C 0.0828(6) 0.8175(3) 0.71869(18) 0.0229(6) Uani 1 1 d .
H15 H -0.0255 0.8910 0.7338 0.028 Uiso 1 1 calc R
C16 C 0.0198(6) 0.7534(3) 0.65131(18) 0.0224(6) Uani 1 1 d .
H16 H -0.1290 0.7847 0.6191 0.027 Uiso 1 1 calc R
C17 C 0.3591(6) 0.8354(3) 0.84231(18) 0.0230(6) Uani 1 1 d .
O1 O 0.3005(4) 0.14812(19) 0.97672(12) 0.0205(4) Uani 1 1 d .
O2 O 0.7037(4) 0.1233(2) 0.91043(14) 0.0266(5) Uani 1 1 d .
O3 O 0.1984(4) 0.9143(2) 0.87453(13) 0.0263(5) Uani 1 1 d .
O4 O 0.5872(4) 0.7974(2) 0.87251(14) 0.0286(5) Uani 1 1 d .
H4 H 0.6054 0.8356 0.9162 0.043 Uiso 1 1 calc R
Ca1 Ca 0.0000 0.0000 1.0000 0.0173(2) Uani 1 2 d S
Xe1 Xe 0.5000 1.0000 0.5000 0.0654(3) Uani 0.641(3) 2 d SP
Xe2 Xe 0.5000 0.5000 1.0000 0.1077(5) Uani 0.813(3) 2 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.5179 7.3500 '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
C3 C1 C2 122.6(3) 2_566 .
C3 C1 H1 118.7 2_566 .
C2 C1 H1 118.7 . .
C1 C2 C3 118.5(2) . .
C1 C2 C11 119.5(3) . .
C3 C2 C11 122.0(2) . .
C1 C3 C2 118.9(2) 2_566 .
C1 C3 C4 118.4(3) 2_566 .
C2 C3 C4 122.7(2) . .
C8 C4 C5 119.1(3) . .
C8 C4 C3 120.2(2) . .
C5 C4 C3 120.7(2) . .
C6 C5 C4 120.3(3) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C9 120.3(3) . .
C5 C6 H6 119.9 . .
C9 C6 H6 119.9 . .
C8 C7 C9 119.8(3) . .
C8 C7 H7 120.1 . .
C9 C7 H7 120.1 . .
C4 C8 C7 120.8(3) . .
C4 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C6 C9 C7 119.7(2) . .
C6 C9 C10 120.3(2) . .
C7 C9 C10 120.0(2) . .
O2 C10 O1 124.6(3) . .
O2 C10 C9 118.5(3) . .
O1 C10 C9 116.8(2) . .
C12 C11 C16 119.3(2) . .
C12 C11 C2 121.0(2) . .
C16 C11 C2 119.6(2) . .
C11 C12 C13 120.4(3) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C14 119.9(3) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 119.7(2) . .
C15 C14 C17 119.8(3) . .
C13 C14 C17 120.4(3) . .
C16 C15 C14 119.8(3) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C11 120.6(3) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
O3 C17 O4 124.0(3) . .
O3 C17 C14 121.8(3) . .
O4 C17 C14 114.2(2) . .
C10 O1 Ca1 125.03(17) . .
C10 O2 Ca1 141.15(19) . 1_655
C17 O3 Ca1 148.9(2) . 1_565
C17 O4 H4 109.5 . .
O2 Ca1 O2 179.999(1) 1_455 2_657
O2 Ca1 O3 91.01(7) 1_455 2_567
O2 Ca1 O3 88.99(7) 2_657 2_567
O2 Ca1 O3 88.99(7) 1_455 1_545
O2 Ca1 O3 91.01(7) 2_657 1_545
O3 Ca1 O3 180.0 2_567 1_545
O2 Ca1 O1 93.58(7) 1_455 .
O2 Ca1 O1 86.41(7) 2_657 .
O3 Ca1 O1 91.93(7) 2_567 .
O3 Ca1 O1 88.07(7) 1_545 .
O2 Ca1 O1 86.42(7) 1_455 2_557
O2 Ca1 O1 93.58(7) 2_657 2_557
O3 Ca1 O1 88.07(7) 2_567 2_557
O3 Ca1 O1 91.93(7) 1_545 2_557
O1 Ca1 O1 180.00(6) . 2_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.399(4) 2_566
C1 C2 1.399(4) .
C1 H1 0.9500 .
C2 C3 1.405(4) .
C2 C11 1.502(4) .
C3 C1 1.399(4) 2_566
C3 C4 1.495(4) .
C4 C8 1.392(4) .
C4 C5 1.399(4) .
C5 C6 1.389(4) .
C5 H5 0.9500 .
C6 C9 1.393(4) .
C6 H6 0.9500 .
C7 C8 1.392(4) .
C7 C9 1.397(4) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.504(4) .
C10 O2 1.239(4) .
C10 O1 1.286(3) .
C11 C12 1.388(4) .
C11 C16 1.397(4) .
C12 C13 1.389(4) .
C12 H12 0.9500 .
C13 C14 1.398(4) .
C13 H13 0.9500 .
C14 C15 1.395(4) .
C14 C17 1.488(4) .
C15 C16 1.385(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 O3 1.228(4) .
C17 O4 1.302(4) .
O1 Ca1 2.338(2) .
O2 Ca1 2.308(2) 1_655
O3 Ca1 2.3187(19) 1_565
O4 H4 0.8400 .
Ca1 O2 2.308(2) 1_455
Ca1 O2 2.308(2) 2_657
Ca1 O3 2.3186(19) 2_567
Ca1 O3 2.3187(19) 1_545
Ca1 O1 2.338(2) 2_557
