#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:48:13 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179597 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/61/4506106.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_4506106
loop_
_publ_author_name
'Banerjee, Debasis'
'Zhang, Zhijuan'
'Plonka, Anna M.'
'Li, Jing'
'Parise, John B.'
_publ_section_title
;
 A Calcium Coordination Framework Having Permanent Porosity and High
 CO2/N2Selectivity
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2162
_journal_paper_doi               10.1021/cg300274n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C14 H8 Ca O6 S'
_chemical_formula_weight         344.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.535(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8783(5)
_cell_length_b                   5.5485(2)
_cell_length_c                   22.7982(8)
_cell_measurement_reflns_used    10775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.5064
_cell_measurement_theta_min      3.4299
_cell_volume                     1472.21(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2009) and Mercury (CCDC, 2010)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4962
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23972
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.8906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Oxford Diffracion 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.676
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0441
_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
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/
   [σ²(Fo²)+0.0000+0.6360*P+(0.0720P)²+-1.0000sinθ/λ]
 where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                2553
_reflns_number_total             2998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300274n_si_003.cif
_cod_data_source_block           degassedCaSDB
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4506106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C9 C 0.15720(19) 0.2285(4) 0.46549(9) 0.0211(5) Uani 1 1 d .
C12 C 0.26541(19) 0.2885(4) 0.44383(10) 0.0225(5) Uani 1 1 d .
C13 C 0.3541(2) 0.1226(4) 0.45165(11) 0.0304(5) Uani 1 1 d .
H13 H 0.3444 -0.0273 0.4682 0.037 Uiso 1 1 calc R
C11 C 0.2785(2) 0.5081(4) 0.41688(12) 0.0309(6) Uani 1 1 d .
H11 H 0.2186 0.6189 0.4106 0.037 Uiso 1 1 calc R
C14 C 0.4572(2) 0.1769(5) 0.43511(12) 0.0318(6) Uani 1 1 d .
H14 H 0.5169 0.0656 0.4409 0.038 Uiso 1 1 calc R
C10 C 0.3806(2) 0.5630(4) 0.39929(12) 0.0320(6) Uani 1 1 d .
H10 H 0.3891 0.7088 0.3805 0.038 Uiso 1 1 calc R
C8 C 0.46975(18) 0.3985(4) 0.40994(10) 0.0229(5) Uani 1 1 d .
C5 C 0.59822(19) 0.4051(4) 0.31770(10) 0.0237(5) Uani 1 1 d .
C6 C 0.6438(2) 0.1896(4) 0.30285(10) 0.0267(5) Uani 1 1 d .
H6 H 0.6747 0.0789 0.3323 0.032 Uiso 1 1 calc R
C4 C 0.5509(2) 0.5710(4) 0.27457(11) 0.0308(5) Uani 1 1 d .
H4 H 0.5187 0.7131 0.2853 0.037 Uiso 1 1 calc R
C7 C 0.6424(2) 0.1421(4) 0.24285(10) 0.0264(5) Uani 1 1 d .
H7 H 0.6716 -0.0032 0.2320 0.032 Uiso 1 1 calc R
C3 C 0.5521(2) 0.5222(4) 0.21490(11) 0.0307(5) Uani 1 1 d .
H3 H 0.5218 0.6336 0.1855 0.037 Uiso 1 1 calc R
C2 C 0.59815(19) 0.3087(4) 0.19904(10) 0.0235(5) Uani 1 1 d .
C1 C 0.60598(19) 0.2616(4) 0.13440(10) 0.0224(5) Uani 1 1 d .
O2 O 0.13574(15) 0.0116(3) 0.47262(8) 0.0304(4) Uani 1 1 d .
O6 O 0.68850(13) 0.3225(3) 0.42994(7) 0.0291(4) Uani 1 1 d .
O5 O 0.61667(15) 0.7347(3) 0.39984(8) 0.0310(4) Uani 1 1 d .
O4 O 0.60486(16) 0.4416(3) 0.10211(8) 0.0363(4) Uani 1 1 d .
O3 O 0.61505(16) 0.0477(3) 0.11950(8) 0.0328(4) Uani 1 1 d .
S1 S 0.60435(5) 0.47838(10) 0.39360(2) 0.02289(18) Uani 1 1 d .
Ca1 Ca 0.89653(4) 0.27084(8) 0.456830(19) 0.01960(16) Uani 1 1 d .
O1 O 0.09323(13) 0.4010(3) 0.47421(7) 0.0264(4) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2 C9 O1 124.5(2) . .
O2 C9 C12 117.82(19) . .
O1 C9 C12 117.71(19) . .
O2 C9 Ca1 81.53(13) . 1_455
O1 C9 Ca1 47.27(11) . 1_455
C12 C9 Ca1 151.50(15) . 1_455
C13 C12 C11 119.4(2) . .
C13 C12 C9 119.3(2) . .
C11 C12 C9 121.3(2) . .
C12 C13 C14 120.8(2) . .
C10 C11 C12 120.2(2) . .
C8 C14 C13 118.9(2) . .
C8 C10 C11 119.2(2) . .
C14 C8 C10 121.3(2) . .
C14 C8 S1 119.28(17) . .
C10 C8 S1 119.35(17) . .
C4 C5 C6 121.7(2) . .
C4 C5 S1 118.38(17) . .
C6 C5 S1 119.87(18) . .
C5 C6 C7 118.5(2) . .
C5 C4 C3 119.0(2) . .
C2 C7 C6 120.7(2) . .
C2 C3 C4 120.3(2) . .
C3 C2 C7 119.8(2) . .
C3 C2 C1 120.4(2) . .
C7 C2 C1 119.8(2) . .
O4 C1 O3 126.7(2) . .
O4 C1 C2 116.26(19) . .
O3 C1 C2 117.0(2) . .
C9 O2 Ca1 143.54(15) . 3_656
S1 O6 Ca1 139.56(10) . .
C1 O4 Ca1 179.8(2) . 2_655
C1 O3 Ca1 147.79(16) . 2_645
O5 S1 O6 119.34(11) . .
O5 S1 C5 108.01(11) . .
O6 S1 C5 108.13(10) . .
O5 S1 C8 107.83(10) . .
O6 S1 C8 106.20(10) . .
C5 S1 C8 106.67(10) . .
O4 Ca1 O3 95.59(6) 2_645 2_655
O4 Ca1 O2 83.37(6) 2_645 3_656
O3 Ca1 O2 167.33(7) 2_655 3_656
O4 Ca1 O1 175.23(6) 2_645 3_666
O3 Ca1 O1 88.65(6) 2_655 3_666
O2 Ca1 O1 92.98(6) 3_656 3_666
O4 Ca1 O1 103.40(6) 2_645 1_655
O3 Ca1 O1 80.40(6) 2_655 1_655
O2 Ca1 O1 112.15(6) 3_656 1_655
O1 Ca1 O1 75.10(6) 3_666 1_655
O4 Ca1 O6 93.37(6) 2_645 .
O3 Ca1 O6 80.07(6) 2_655 .
O2 Ca1 O6 87.38(6) 3_656 .
O1 Ca1 O6 89.52(6) 3_666 .
O1 Ca1 O6 155.34(6) 1_655 .
O4 Ca1 C9 82.19(6) 2_645 1_655
O3 Ca1 C9 90.38(6) 2_655 1_655
O2 Ca1 C9 101.94(6) 3_656 1_655
O1 Ca1 C9 95.61(6) 3_666 1_655
O1 Ca1 C9 22.71(6) 1_655 1_655
O6 Ca1 C9 169.07(6) . 1_655
O4 Ca1 Ca1 140.69(5) 2_645 3_766
O3 Ca1 Ca1 83.10(5) 2_655 3_766
O2 Ca1 Ca1 105.72(5) 3_656 3_766
O1 Ca1 Ca1 37.63(4) 3_666 3_766
O1 Ca1 Ca1 37.47(4) 1_655 3_766
O6 Ca1 Ca1 124.67(5) . 3_766
C9 Ca1 Ca1 58.58(4) 1_655 3_766
O4 Ca1 Ca1 68.19(5) 2_645 3_756
O3 Ca1 Ca1 141.80(5) 2_655 3_756
O2 Ca1 Ca1 49.13(4) 3_656 3_756
O1 Ca1 Ca1 107.08(4) 3_666 3_756
O1 Ca1 Ca1 70.92(4) 1_655 3_756
O6 Ca1 Ca1 133.01(4) . 3_756
C9 Ca1 Ca1 54.33(4) 1_655 3_756
Ca1 Ca1 Ca1 88.761(18) 3_766 3_756
C9 O1 Ca1 136.66(14) . 3_666
C9 O1 Ca1 110.03(14) . 1_455
Ca1 O1 Ca1 104.90(6) 3_666 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C9 O2 1.248(3) .
C9 O1 1.262(3) .
C9 C12 1.504(3) .
C9 Ca1 3.072(2) 1_455
C12 C13 1.384(3) .
C12 C11 1.387(3) .
C13 C14 1.385(3) .
C11 C10 1.385(3) .
C14 C8 1.378(3) .
C10 C8 1.382(3) .
C8 S1 1.769(2) .
C5 C4 1.382(3) .
C5 C6 1.382(3) .
C5 S1 1.765(2) .
C6 C7 1.390(3) .
C4 C3 1.390(3) .
C7 C2 1.385(3) .
C3 C2 1.383(3) .
C2 C1 1.518(3) .
C1 O4 1.239(3) .
C1 O3 1.245(3) .
O2 Ca1 2.3314(16) 3_656
O6 S1 1.4499(17) .
O6 Ca1 2.4409(16) .
O5 S1 1.4336(17) .
O4 Ca1 2.2660(17) 2_655
O3 Ca1 2.3047(16) 2_645
Ca1 O4 2.2660(17) 2_645
Ca1 O3 2.3047(16) 2_655
Ca1 O2 2.3314(16) 3_656
Ca1 O1 2.3928(16) 3_666
Ca1 O1 2.4016(16) 1_655
Ca1 C9 3.072(2) 1_655
Ca1 Ca1 3.8011(8) 3_766
Ca1 Ca1 4.1249(9) 3_756
O1 Ca1 2.3928(16) 3_666
O1 Ca1 2.4016(16) 1_455
