#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/37/4123753.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_4123753
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'
_chemical_formula_weight         596.58
_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                83.132(5)
_cell_angle_beta                 85.982(4)
_cell_angle_gamma                83.032(5)
_cell_formula_units_Z            1
_cell_length_a                   5.1011(3)
_cell_length_b                   10.8715(9)
_cell_length_c                   15.2363(8)
_cell_measurement_reflns_used    3291
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3240
_cell_measurement_theta_min      3.4650
_cell_volume                     831.37(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_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  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18336
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.98403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0523
_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)+(0.0576P)²+0.1468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                2894
_reflns_number_total             4125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b02556_si_002.cif
_cod_data_source_block           SBMOF-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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_original_sg_symbol_H-M      P-1
_cod_database_code               4123753
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 -0.0164(4) 0.6276(2) 0.48964(13) 0.0165(4) Uani 1 1 d .
H1 H -0.0278 0.7142 0.4826 0.020 Uiso 1 1 calc R
C2 C 0.0814(4) 0.5631(2) 0.56776(13) 0.0155(4) Uani 1 1 d .
C3 C 0.0976(4) 0.4320(2) 0.57819(13) 0.0157(4) Uani 1 1 d .
C4 C 0.1858(4) 0.3548(2) 0.66050(13) 0.0162(4) Uani 1 1 d .
C5 C 0.4109(4) 0.2684(2) 0.65866(14) 0.0199(5) Uani 1 1 d .
H5 H 0.5013 0.2549 0.6049 0.024 Uiso 1 1 calc R
C6 C 0.5014(4) 0.2023(2) 0.73651(14) 0.0189(5) Uani 1 1 d .
H6 H 0.6549 0.1468 0.7348 0.023 Uiso 1 1 calc R
C7 C 0.3637(4) 0.2187(2) 0.81696(13) 0.0154(4) Uani 1 1 d .
C8 C 0.1330(4) 0.3007(2) 0.81856(13) 0.0174(4) Uani 1 1 d .
H8 H 0.0356 0.3095 0.8718 0.021 Uiso 1 1 calc R
C9 C 0.0473(4) 0.3691(2) 0.74168(13) 0.0180(5) Uani 1 1 d .
H9 H -0.1048 0.4256 0.7439 0.022 Uiso 1 1 calc R
C10 C 0.4679(4) 0.1531(2) 0.90166(13) 0.0168(4) Uani 1 1 d .
C11 C 0.1672(4) 0.6348(2) 0.63647(12) 0.0146(4) Uani 1 1 d .
C12 C 0.3965(4) 0.5941(2) 0.68083(13) 0.0173(4) Uani 1 1 d .
H12 H 0.5072 0.5254 0.6640 0.021 Uiso 1 1 calc R
C13 C 0.4620(4) 0.6545(2) 0.74978(14) 0.0194(5) Uani 1 1 d .
H13 H 0.6143 0.6256 0.7796 0.023 Uiso 1 1 calc R
C14 C 0.2999(4) 0.7586(2) 0.77452(13) 0.0179(4) Uani 1 1 d .
C15 C 0.0763(4) 0.8036(2) 0.72784(13) 0.0189(5) Uani 1 1 d .
H15 H -0.0294 0.8747 0.7428 0.023 Uiso 1 1 calc R
C16 C 0.0117(4) 0.7425(2) 0.65917(13) 0.0177(4) Uani 1 1 d .
H16 H -0.1367 0.7733 0.6278 0.021 Uiso 1 1 calc R
C17 C 0.3544(4) 0.8190(2) 0.85289(13) 0.0191(5) Uani 1 1 d .
O1 O 0.3045(3) 0.14580(14) 0.96984(9) 0.0170(3) Uani 1 1 d .
O2 O 0.7052(3) 0.11113(15) 0.90272(10) 0.0235(4) Uani 1 1 d .
O3 O 0.1975(3) 0.90083(15) 0.88191(10) 0.0234(4) Uani 1 1 d .
O4 O 0.5796(3) 0.77593(16) 0.88699(10) 0.0263(4) Uani 1 1 d .
H4 H 0.5985 0.8126 0.9297 0.039 Uiso 1 1 calc R
Ca1 Ca 0.0000 0.0000 1.0000 0.01470(16) Uani 1 2 d S
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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 123.0(2) 2_566 .
C3 C1 H1 118.5 2_566 .
C2 C1 H1 118.5 . .
C1 C2 C3 118.25(19) . .
C1 C2 C11 119.34(19) . .
C3 C2 C11 122.40(18) . .
C1 C3 C2 118.72(18) 2_566 .
C1 C3 C4 118.61(19) 2_566 .
C2 C3 C4 122.60(19) . .
C5 C4 C9 118.49(18) . .
C5 C4 C3 120.84(18) . .
C9 C4 C3 120.65(17) . .
C6 C5 C4 120.51(18) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 120.35(18) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C8 C7 C6 119.28(18) . .
C8 C7 C10 120.05(18) . .
C6 C7 C10 120.62(17) . .
C9 C8 C7 120.41(18) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C4 120.87(18) . .
C8 C9 H9 119.6 . .
C4 C9 H9 119.6 . .
O2 C10 O1 123.91(18) . .
O2 C10 C7 118.77(18) . .
O1 C10 C7 117.31(17) . .
C12 C11 C16 118.79(19) . .
C12 C11 C2 121.16(18) . .
C16 C11 C2 120.01(18) . .
C13 C12 C11 120.79(19) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 120.00(19) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 119.68(19) . .
C13 C14 C17 120.95(18) . .
C15 C14 C17 119.30(19) . .
C16 C15 C14 120.0(2) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C11 120.64(19) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
O3 C17 O4 124.27(19) . .
O3 C17 C14 121.78(19) . .
O4 C17 C14 113.94(18) . .
C10 O1 Ca1 125.20(13) . .
C10 O2 Ca1 139.31(14) . 1_655
C17 O3 Ca1 150.35(14) . 1_565
C17 O4 H4 109.5 . .
O2 Ca1 O3 92.24(5) 1_455 2_567
O2 Ca1 O3 87.76(5) 1_455 1_545
O3 Ca1 O3 180.0 2_567 1_545
O2 Ca1 O2 180.00(5) 1_455 2_657
O3 Ca1 O2 87.75(5) 2_567 2_657
O3 Ca1 O2 92.25(5) 1_545 2_657
O2 Ca1 O1 92.77(5) 1_455 .
O3 Ca1 O1 91.73(5) 2_567 .
O3 Ca1 O1 88.27(5) 1_545 .
O2 Ca1 O1 87.23(5) 2_657 .
O2 Ca1 O1 87.23(5) 1_455 2_557
O3 Ca1 O1 88.27(5) 2_567 2_557
O3 Ca1 O1 91.73(5) 1_545 2_557
O2 Ca1 O1 92.77(5) 2_657 2_557
O1 Ca1 O1 180.0 . 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 1.395(3) 2_566
C1 C2 1.399(3) .
C1 H1 0.9300 .
C2 C3 1.408(3) .
C2 C11 1.495(3) .
C3 C1 1.395(3) 2_566
C3 C4 1.488(3) .
C4 C5 1.394(3) .
C4 C9 1.396(3) .
C5 C6 1.389(3) .
C5 H5 0.9300 .
C6 C7 1.389(3) .
C6 H6 0.9300 .
C7 C8 1.388(3) .
C7 C10 1.497(3) .
C8 C9 1.379(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 O2 1.241(2) .
C10 O1 1.287(2) .
C11 C12 1.391(3) .
C11 C16 1.397(3) .
C12 C13 1.384(3) .
C12 H12 0.9300 .
C13 C14 1.392(3) .
C13 H13 0.9300 .
C14 C15 1.393(3) .
C14 C17 1.488(3) .
C15 C16 1.383(3) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O3 1.225(2) .
C17 O4 1.305(2) .
O1 Ca1 2.3364(15) .
O2 Ca1 2.3153(14) 1_655
O3 Ca1 2.3153(14) 1_565
O4 H4 0.8200 .
Ca1 O2 2.3153(14) 1_455
Ca1 O3 2.3153(14) 2_567
Ca1 O3 2.3153(14) 1_545
Ca1 O2 2.3153(14) 2_657
Ca1 O1 2.3364(15) 2_557
