#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:23:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180503 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/72/7217227.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_7217227
loop_
_publ_author_name
'Noh, Kyungkyou'
'Ko, Nakeun'
'Park, Hye Jeong'
'Park, SangYoun'
'Kim, Jaheon'
_publ_section_title
;
 Two porous metal--organic frameworks containing zinc--calcium clusters
 and calcium cluster chains
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8664
_journal_paper_doi               10.1039/C4CE01237B
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        'chemical reaction'
_chemical_formula_moiety
'C54 H34 Ca1 O14 Zn2, 3(C2.48 H1.86 O0.62), 3(C2.6 O0.65), 3(H0.88 O0.44)'
_chemical_formula_sum            'C69.25 H65.28 Ca O19.14 Zn2'
_chemical_formula_weight         1374.41
_chemical_melting_point          ?
_chemical_name_common            ZnCaBTB
_chemical_name_systematic        ZnCaBTB
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   16.550(2)
_cell_length_b                   16.550(2)
_cell_length_c                   14.748(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3498.3(9)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.63000
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31148
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1428
_exptl_crystal_preparation       'gas adsorption properties'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0976P)²+6.0873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                2836
_reflns_number_total             2894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01237b2.cif
_cod_data_source_block           ZnCaBTB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217226--7217227.cif.
;
_cod_original_cell_volume        3498.3(10)
_cod_database_code               7217227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.3333 0.6667 0.7500 0.0205(3) Uani 1 6 d S . .
Zn1 Zn 0.3333 0.6667 0.50022(4) 0.0298(3) Uani 1 3 d SD . .
O1 O 0.46627(16) 0.74470(17) 0.52074(18) 0.0390(6) Uani 1 1 d . . .
O2 O 0.45175(16) 0.67857(16) 0.65641(17) 0.0352(6) Uani 1 1 d . . .
O1W O 0.3333 0.6667 0.3641(4) 0.0674(17) Uani 1 3 d SD . .
H1W H 0.2780(12) 0.646(7) 0.3468(4) 0.081 Uiso 0.67 1 d PD . .
C1 C 0.4995(2) 0.7326(2) 0.5943(2) 0.0335(7) Uani 1 1 d . . .
C2 C 0.6036(2) 0.7882(2) 0.6036(2) 0.0312(6) Uani 1 1 d . . .
C3 C 0.6508(2) 0.7586(2) 0.6598(2) 0.0321(6) Uani 1 1 d . . .
H3 H 0.6167 0.7032 0.6945 0.068(16) Uiso 1 1 calc R . .
C4 C 0.7475(2) 0.8091(2) 0.6659(2) 0.0306(6) Uani 1 1 d . . .
H4 H 0.7791 0.7866 0.7028 0.037 Uiso 1 1 calc R . .
C5 C 0.7990(2) 0.8930(2) 0.61818(18) 0.0260(6) Uani 1 1 d . . .
C6 C 0.7508(2) 0.9234(2) 0.5634(2) 0.0317(6) Uani 1 1 d . . .
H6 H 0.7842 0.9808 0.5317 0.038 Uiso 1 1 calc R . .
C7 C 0.6540(2) 0.8703(2) 0.5547(2) 0.0358(7) Uani 1 1 d . . .
H7 H 0.6223 0.8905 0.5151 0.043 Uiso 1 1 calc R . .
C8 C 0.9023(2) 0.94773(19) 0.62362(17) 0.0249(6) Uani 1 1 d . . .
C9 C 0.9485(2) 1.0452(2) 0.62407(17) 0.0256(6) Uani 1 1 d . . .
H9 H 0.9131 1.0761 0.6247 0.031 Uiso 1 1 calc R . .
O3 O 0.5468(8) 0.9534(6) 0.1831(6) 0.071(4) Uani 0.310(8) 1 d PG A 1
C10 C 0.5475(8) 1.0391(6) 0.1636(6) 0.061(4) Uani 0.310(8) 1 d PG A 1
H10A H 0.6115 1.0931 0.1695 0.073 Uiso 0.155(4) 1 calc PR A 1
H10B H 0.5061 1.0477 0.2061 0.073 Uiso 0.155(4) 1 calc PR A 1
C11 C 0.5125(8) 1.0311(7) 0.0660(6) 0.049(3) Uani 0.310(8) 1 d PG A 1
H11A H 0.5531 1.0888 0.0317 0.059 Uiso 0.310(8) 1 calc PR A 1
H11B H 0.4480 1.0201 0.0654 0.059 Uiso 0.310(8) 1 calc PR A 1
C12 C 0.5158(8) 0.9474(6) 0.0246(5) 0.057(4) Uani 0.310(8) 1 d PG A 1
H12A H 0.4524 0.8933 0.0160 0.069 Uiso 0.310(8) 1 calc PR A 1
H12B H 0.5492 0.9639 -0.0341 0.069 Uiso 0.310(8) 1 calc PR A 1
C13 C 0.5700(8) 0.9279(7) 0.0975(7) 0.076(6) Uani 0.310(8) 1 d PG A 1
H13A H 0.5516 0.8610 0.0974 0.092 Uiso 0.310(8) 1 calc PR A 1
H13B H 0.6380 0.9654 0.0861 0.092 Uiso 0.310(8) 1 calc PR A 1
O4 O 0.5974(15) 0.7542(17) 0.2371(14) 0.189(19) Uani 0.326(9) 1 d PD . 2
C14 C 0.6081(13) 0.8199(16) 0.1714(10) 0.24(2) Uani 0.651(18) 1 d PD . 2
H14A H 0.5768 0.7895 0.1138 0.290 Uiso 0.651(18) 1 calc PR . 2
H14B H 0.6747 0.8650 0.1594 0.290 Uiso 0.651(18) 1 calc PR . 2
C15 C 0.559(3) 0.867(2) 0.2187(17) 0.26(4) Uani 0.326(9) 1 d PD . 2
H15A H 0.6001 0.9354 0.2216 0.308 Uiso 0.326(9) 1 calc PR . 2
H15B H 0.5005 0.8526 0.1868 0.308 Uiso 0.326(9) 1 calc PR . 2
C16 C 0.538(4) 0.824(5) 0.314(2) 0.27(4) Uani 0.326(9) 1 d PD . 2
H16A H 0.4729 0.7714 0.3181 0.320 Uiso 0.326(9) 1 calc PR . 2
H16B H 0.5473 0.8709 0.3604 0.320 Uiso 0.326(9) 1 calc PR . 2
O2W O 0.1869(10) 0.5934(5) 0.2500 0.25(3) Uani 0.44(3) 2 d SP B 3
H2W H 0.1512 0.5559 0.2892 0.295 Uiso 0.44(3) 1 d P B 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.1980 0.2510 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3480 1.1820 '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 Ca1 O2 86.15(12) 2_665 5_556
O2 Ca1 O2 88.32(9) 2_665 3_565
O2 Ca1 O2 97.85(12) 5_556 3_565
O2 Ca1 O2 97.85(12) 2_665 6_566
O2 Ca1 O2 88.32(9) 5_556 6_566
O2 Ca1 O2 171.58(11) 3_565 6_566
O2 Ca1 O2 88.32(9) 2_665 .
O2 Ca1 O2 171.58(12) 5_556 .
O2 Ca1 O2 88.32(9) 3_565 .
O2 Ca1 O2 86.15(13) 6_566 .
O2 Ca1 O2 171.58(12) 2_665 4_666
O2 Ca1 O2 88.32(9) 5_556 4_666
O2 Ca1 O2 86.15(13) 3_565 4_666
O2 Ca1 O2 88.32(9) 6_566 4_666
O2 Ca1 O2 97.85(12) . 4_666
O2 Ca1 Zn1 53.56(7) 2_665 .
O2 Ca1 Zn1 126.44(7) 5_556 .
O2 Ca1 Zn1 53.56(7) 3_565 .
O2 Ca1 Zn1 126.44(7) 6_566 .
O2 Ca1 Zn1 53.56(7) . .
O2 Ca1 Zn1 126.44(7) 4_666 .
O2 Ca1 Zn1 126.44(7) 2_665 4_666
O2 Ca1 Zn1 53.56(7) 5_556 4_666
O2 Ca1 Zn1 126.44(7) 3_565 4_666
O2 Ca1 Zn1 53.56(7) 6_566 4_666
O2 Ca1 Zn1 126.44(7) . 4_666
O2 Ca1 Zn1 53.56(7) 4_666 4_666
Zn1 Ca1 Zn1 180.0 . 4_666
O1 Zn1 O1 117.61(4) 2_665 .
O1 Zn1 O1 117.61(4) 2_665 3_565
O1 Zn1 O1 117.61(4) . 3_565
O1 Zn1 O1W 98.98(8) 2_665 .
O1 Zn1 O1W 98.98(8) . .
O1 Zn1 O1W 98.98(8) 3_565 .
O1 Zn1 Ca1 81.02(8) 2_665 .
O1 Zn1 Ca1 81.02(8) . .
O1 Zn1 Ca1 81.02(8) 3_565 .
O1W Zn1 Ca1 180.000(1) . .
C1 O1 Zn1 117.6(2) . .
C1 O2 Ca1 134.6(2) . .
Zn1 O1W H1W 107.6(7) . .
O2 C1 O1 124.6(3) . .
O2 C1 C2 119.6(3) . .
O1 C1 C2 115.7(3) . .
C3 C2 C7 119.3(3) . .
C3 C2 C1 121.0(3) . .
C7 C2 C1 119.7(3) . .
C2 C3 C4 120.6(3) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C3 C4 C5 120.7(3) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 118.3(3) . .
C6 C5 C8 120.3(3) . .
C4 C5 C8 121.4(3) . .
C5 C6 C7 120.7(3) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C2 C7 C6 120.4(3) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C9 C8 C9 119.0(3) 2_765 .
C9 C8 C5 120.7(3) 2_765 .
C9 C8 C5 120.2(3) . .
C8 C9 C8 121.0(3) 3_675 .
C8 C9 H9 119.5 3_675 .
C8 C9 H9 119.5 . .
C10 O3 C13 103.9 . .
O3 C10 C11 106.6 . .
O3 C10 H10A 110.4 . .
C11 C10 H10A 110.4 . .
O3 C10 H10B 110.4 . .
C11 C10 H10B 110.4 . .
H10A C10 H10B 108.6 . .
C10 C11 C12 105.6 . .
C10 C11 H11A 110.6 . .
C12 C11 H11A 110.6 . .
C10 C11 H11B 110.6 . .
C12 C11 H11B 110.6 . .
H11A C11 H11B 108.7 . .
C13 C12 C11 101.5 . .
C13 C12 H12A 111.5 . .
C11 C12 H12A 111.5 . .
C13 C12 H12B 111.5 . .
C11 C12 H12B 111.5 . .
H12A C12 H12B 109.3 . .
O3 C13 C12 106.4 . .
O3 C13 H13A 110.4 . .
C12 C13 H13A 110.4 . .
O3 C13 H13B 110.4 . .
C12 C13 H13B 110.4 . .
H13A C13 H13B 108.6 . .
C15 O4 C16 86(2) 6_565 6_565
C15 O4 C14 156(3) 6_565 .
C16 O4 C14 74.3(14) 6_565 .
C15 O4 C14 73.4(13) 6_565 6_565
C16 O4 C14 138(4) 6_565 6_565
C14 O4 C14 114(2) . 6_565
C15 O4 O4 118(2) 6_565 6_565
C16 O4 O4 108(3) 6_565 6_565
C14 O4 O4 58.9(11) . 6_565
C14 O4 O4 56.3(14) 6_565 6_565
O4 C14 C15 100.6(15) . .
O4 C14 H14A 111.6 . .
C15 C14 H14A 111.6 . .
O4 C14 H14B 111.6 . .
C15 C14 H14B 111.6 . .
H14A C14 H14B 109.4 . .
C16 C15 C14 103.4(13) . .
C16 C15 H15A 111.1 . .
C14 C15 H15A 111.1 . .
C16 C15 H15B 111.1 . .
C14 C15 H15B 111.1 . .
H15A C15 H15B 109.1 . .
C15 C16 C14 105.4(14) . 6_565
C15 C16 H16A 110.7 . .
C14 C16 H16A 110.7 6_565 .
C15 C16 H16B 110.7 . .
C14 C16 H16B 110.7 6_565 .
H16A C16 H16B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O2 2.323(2) 2_665
Ca1 O2 2.323(2) 5_556
Ca1 O2 2.323(2) 3_565
Ca1 O2 2.323(2) 6_566
Ca1 O2 2.323(2) .
Ca1 O2 2.323(2) 4_666
Ca1 Zn1 3.6837(10) .
Ca1 Zn1 3.6837(9) 4_666
Zn1 O1 1.939(2) 2_665
Zn1 O1 1.939(2) .
Zn1 O1 1.939(2) 3_565
Zn1 O1W 2.008(6) .
O1 C1 1.277(4) .
O2 C1 1.248(4) .
O1W H1W 0.841(5) .
C1 C2 1.500(4) .
C2 C3 1.386(5) .
C2 C7 1.389(5) .
C3 C4 1.390(4) .
C3 H3 0.9500 .
C4 C5 1.402(4) .
C4 H4 0.9500 .
C5 C6 1.394(4) .
C5 C8 1.484(4) .
C6 C7 1.396(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.392(4) 2_765
C8 C9 1.398(4) .
C9 C8 1.392(4) 3_675
C9 H9 0.9500 .
O3 C10 1.4429 .
O3 C13 1.4433 .
C10 C11 1.5317 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.5388 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.5350 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
O4 C15 1.11(3) 6_565
O4 C16 1.15(3) 6_565
O4 C14 1.399(16) .
O4 C14 1.439(19) 6_565
O4 O4 1.52(5) 6_565
C14 C15 1.547(19) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.538(19) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C14 1.55(2) 6_565
C16 H16A 0.9900 .
C16 H16B 0.9900 .
O2W H2W 0.837(9) .
