#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:48:13 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179597 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/61/4506105.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_4506105
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 O7 S'
_chemical_formula_weight         360.34
_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                 100.356(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8214(3)
_cell_length_b                   5.56730(13)
_cell_length_c                   22.7603(5)
_cell_measurement_reflns_used    16240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2185
_cell_measurement_theta_min      3.4512
_cell_volume                     1473.53(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28011
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0321
_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 w=1/[σ²(Fo²)+(0.0441P)²+0.8176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3324
_reflns_number_total             3675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300274n_si_002.cif
_cod_data_source_block           casdb
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4506105
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
Ca1 Ca 0.36318(3) 0.24415(5) 0.277126(14) 0.01656(10) Uani 1 1 d .
S1 S 0.60165(3) 0.03637(7) 0.392320(16) 0.01755(11) Uani 1 1 d .
O6 O 0.50690(10) 0.1950(2) 0.36904(5) 0.0237(3) Uani 1 1 d .
O1 O 0.73774(11) 0.0848(2) 0.69064(5) 0.0227(3) Uani 1 1 d .
O5 O 0.58466(12) -0.2189(2) 0.38824(6) 0.0259(3) Uani 1 1 d .
O3 O 1.01577(12) 0.4743(2) 0.25622(6) 0.0283(3) Uani 1 1 d .
O4 O 1.04305(12) 0.0809(2) 0.24715(7) 0.0307(3) Uani 1 1 d .
C4 C 0.99546(14) 0.2586(3) 0.26511(8) 0.0197(3) Uani 1 1 d .
C4A C 0.72326(14) 0.2607(3) 0.65507(7) 0.0182(3) Uani 1 1 d .
C6 C 0.64494(14) 0.1092(3) 0.46864(7) 0.0183(3) Uani 1 1 d .
C7 C 0.71894(14) 0.1104(3) 0.35781(7) 0.0184(3) Uani 1 1 d .
C8 C 0.80704(16) -0.0567(3) 0.36004(8) 0.0250(4) Uani 1 1 d .
H8 H 0.8055 -0.1996 0.3811 0.030 Uiso 1 1 calc R
C9 C 0.72975(17) -0.0114(3) 0.56772(8) 0.0266(4) Uani 1 1 d .
H9 H 0.7682 -0.1249 0.5939 0.032 Uiso 1 1 calc R
C10 C 0.69872(14) 0.2073(3) 0.58931(7) 0.0182(3) Uani 1 1 d .
C11 C 0.61656(16) 0.3313(3) 0.48920(8) 0.0253(4) Uani 1 1 d .
H11 H 0.5794 0.4459 0.4628 0.030 Uiso 1 1 calc R
C12 C 0.72051(15) 0.3272(3) 0.32810(8) 0.0221(3) Uani 1 1 d .
H12 H 0.6612 0.4377 0.3271 0.027 Uiso 1 1 calc R
C13 C 0.81276(15) 0.3756(3) 0.29975(8) 0.0215(3) Uani 1 1 d .
H13 H 0.8161 0.5217 0.2803 0.026 Uiso 1 1 calc R
C14 C 0.89738(16) -0.0071(3) 0.33040(9) 0.0260(4) Uani 1 1 d .
H14 H 0.9561 -0.1186 0.3309 0.031 Uiso 1 1 calc R
C15 C 0.70345(18) -0.0610(3) 0.50695(8) 0.0268(4) Uani 1 1 d .
H15 H 0.7249 -0.2066 0.4922 0.032 Uiso 1 1 calc R
C16 C 0.90018(14) 0.2083(3) 0.30006(7) 0.0187(3) Uani 1 1 d .
C17 C 0.64454(16) 0.3796(3) 0.54979(8) 0.0244(4) Uani 1 1 d .
H17 H 0.6269 0.5287 0.5642 0.029 Uiso 1 1 calc R
O1W O 0.9857(11) 0.411(2) 0.4797(6) 0.411(7) Uani 1 1 d .
O2 O 0.73242(11) 0.4749(2) 0.67168(6) 0.0250(3) 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
O4 Ca1 O3 95.64(5) 2_655 2_645
O4 Ca1 O2 82.65(5) 2_655 3_666
O3 Ca1 O2 168.65(5) 2_645 3_666
O4 Ca1 O1 175.01(5) 2_655 3_656
O3 Ca1 O1 88.57(5) 2_645 3_656
O2 Ca1 O1 92.70(5) 3_666 3_656
O4 Ca1 O1 74.72(5) 2_655 4_565
O3 Ca1 O1 108.29(5) 2_645 4_565
O2 Ca1 O1 82.17(4) 3_666 4_565
O1 Ca1 O1 106.54(3) 3_656 4_565
O4 Ca1 O6 90.34(5) 2_655 .
O3 Ca1 O6 80.35(5) 2_645 .
O2 Ca1 O6 88.43(5) 3_666 .
O1 Ca1 O6 87.71(4) 3_656 .
O1 Ca1 O6 163.19(5) 4_565 .
O4 Ca1 O2 110.80(5) 2_655 4_565
O3 Ca1 O2 73.78(4) 2_645 4_565
O2 Ca1 O2 117.35(3) 3_666 4_565
O1 Ca1 O2 72.94(4) 3_656 4_565
O1 Ca1 O2 48.29(4) 4_565 4_565
O6 Ca1 O2 147.76(4) . 4_565
O4 Ca1 C4A 89.67(5) 2_655 4_565
O3 Ca1 C4A 87.72(5) 2_645 4_565
O2 Ca1 C4A 103.46(5) 3_666 4_565
O1 Ca1 C4A 93.19(4) 3_656 4_565
O1 Ca1 C4A 24.60(4) 4_565 4_565
O6 Ca1 C4A 168.01(5) . 4_565
O2 Ca1 C4A 24.61(4) 4_565 4_565
O4 Ca1 Ca1 147.07(4) 2_655 2_545
O3 Ca1 Ca1 82.03(3) 2_645 2_545
O2 Ca1 Ca1 105.50(3) 3_666 2_545
O1 Ca1 Ca1 36.24(3) 3_656 2_545
O1 Ca1 Ca1 74.93(3) 4_565 2_545
O6 Ca1 Ca1 121.24(3) . 2_545
O2 Ca1 Ca1 36.90(2) 4_565 2_545
C4A Ca1 Ca1 57.47(3) 4_565 2_545
O4 Ca1 Ca1 71.02(4) 2_655 2
O3 Ca1 Ca1 142.60(4) 2_645 2
O2 Ca1 Ca1 47.23(3) 3_666 2
O1 Ca1 Ca1 107.09(3) 3_656 2
O1 Ca1 Ca1 35.17(3) 4_565 2
O6 Ca1 Ca1 132.61(3) . 2
O2 Ca1 Ca1 78.68(3) 4_565 2
C4A Ca1 Ca1 58.36(3) 4_565 2
Ca1 Ca1 Ca1 90.944(13) 2_545 2
O5 S1 O6 119.30(8) . .
O5 S1 C7 108.35(8) . .
O6 S1 C7 108.24(8) . .
O5 S1 C6 107.64(8) . .
O6 S1 C6 106.71(8) . .
C7 S1 C6 105.82(8) . .
S1 O6 Ca1 138.42(8) . .
C4A O1 Ca1 141.19(11) . 3_656
C4A O1 Ca1 101.99(10) . 4_666
Ca1 O1 Ca1 108.59(5) 3_656 4_666
C4 O3 Ca1 146.37(12) . 2_655
C4 O4 Ca1 174.83(13) . 2_645
O4 C4 O3 126.94(17) . .
O4 C4 C16 116.60(15) . .
O3 C4 C16 116.44(15) . .
O2 C4A O1 123.48(15) . .
O2 C4A C10 118.76(15) . .
O1 C4A C10 117.71(14) . .
O2 C4A Ca1 73.86(9) . 4_666
O1 C4A Ca1 53.41(8) . 4_666
C10 C4A Ca1 155.01(11) . 4_666
C11 C6 C15 121.45(15) . .
C11 C6 S1 119.47(13) . .
C15 C6 S1 119.04(13) . .
C12 C7 C8 121.68(15) . .
C12 C7 S1 120.15(13) . .
C8 C7 S1 118.15(13) . .
C14 C8 C7 119.02(16) . .
C10 C9 C15 120.07(16) . .
C9 C10 C17 119.80(15) . .
C9 C10 C4A 120.72(15) . .
C17 C10 C4A 119.48(15) . .
C6 C11 C17 118.73(16) . .
C7 C12 C13 118.44(16) . .
C12 C13 C16 120.82(15) . .
C16 C14 C8 120.19(16) . .
C6 C15 C9 119.18(16) . .
C14 C16 C13 119.83(15) . .
C14 C16 C4 120.47(15) . .
C13 C16 C4 119.66(15) . .
C11 C17 C10 120.67(16) . .
C4A O2 Ca1 139.44(11) . 3_666
C4A O2 Ca1 81.52(10) . 4_666
Ca1 O2 Ca1 95.87(4) 3_666 4_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O4 2.2953(13) 2_655
Ca1 O3 2.2958(13) 2_645
Ca1 O2 2.3570(13) 3_666
Ca1 O1 2.3730(13) 3_656
Ca1 O1 2.4352(12) 4_565
Ca1 O6 2.4617(12) .
Ca1 O2 2.8814(14) 4_565
Ca1 C4A 2.9667(17) 4_565
Ca1 Ca1 3.9046(5) 2_545
Ca1 Ca1 3.9046(4) 2
S1 O5 1.4362(13) .
S1 O6 1.4499(13) .
S1 C7 1.7609(16) .
S1 C6 1.7674(16) .
O1 C4A 1.262(2) .
O1 Ca1 2.3730(13) 3_656
O1 Ca1 2.4352(12) 4_666
O3 C4 1.248(2) .
O3 Ca1 2.2958(13) 2_655
O4 C4 1.243(2) .
O4 Ca1 2.2953(13) 2_645
C4 C16 1.517(2) .
C4A O2 1.249(2) .
C4A C10 1.502(2) .
C4A Ca1 2.9667(17) 4_666
C6 C11 1.385(2) .
C6 C15 1.385(2) .
C7 C12 1.385(2) .
C7 C8 1.391(2) .
C8 C14 1.390(2) .
C9 C10 1.387(2) .
C9 C15 1.390(2) .
C10 C17 1.390(2) .
C11 C17 1.385(2) .
C12 C13 1.390(2) .
C13 C16 1.390(2) .
C14 C16 1.387(2) .
O1W O1W 1.353(16) 3_766
O2 Ca1 2.3570(13) 3_666
O2 Ca1 2.8814(14) 4_666
