#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308105.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_4308105
loop_
_publ_author_name
'Ying Wang'
'Peng Cheng'
'Jun Chen'
'Dai-Zheng Liao'
'Shi-Ping Yan'
_publ_section_title
;
A Heterometallic Porous Material for Hydrogen Adsorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4530
_journal_page_last               4534
_journal_paper_doi               10.1021/ic070097r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C12 H19.5 O18.75 Sm Zn1.5'
_chemical_formula_weight         712.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c 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            4
_cell_length_a                   14.8127(14)
_cell_length_b                   14.8127(14)
_cell_length_c                   15.613(3)
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.61
_cell_volume                     2966.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15254
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.709576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1069
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+26.4307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                773
_reflns_number_total             1069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070097r-file003.cif
_cod_data_source_block           050821b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2966.7(7)
_cod_original_formula_sum        'C12 H19.50 O18.75 Sm Zn1.50'
_cod_database_code               4308105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-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'
'-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'
'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'
'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
Sm1 Sm 0.3333 0.6667 0.2500 0.0225(3) Uani 1 6 d S . .
ZnI1 Zn 0.5000 1.0000 0.0000 0.0252(4) Uani 1 4 d S . .
O1 O 0.3850(4) 0.8052(4) 0.1446(3) 0.0391(12) Uani 1 1 d . . .
O2 O 0.3853(5) 0.9456(4) 0.0924(4) 0.0599(18) Uani 1 1 d . . .
O3 O 0.2354(3) 0.7646(3) 0.2500 0.0355(15) Uani 1 2 d S . .
O4 O 0.5074(6) 0.8589(5) 0.0000 0.0361(16) Uani 1 2 d S . .
H4 H 0.4770 0.8213 -0.0464 0.043 Uiso 1 1 d R . .
C1 C 0.3516(6) 0.8687(6) 0.1403(5) 0.0412(17) Uani 1 1 d . . .
C2 C 0.2621(7) 0.8489(7) 0.1962(6) 0.064(2) Uani 1 1 d U . .
H2A H 0.2805 0.9105 0.2303 0.077 Uiso 1 1 calc R . .
H2B H 0.2027 0.8351 0.1609 0.077 Uiso 1 1 calc R . .
O5 O 0.257(6) 0.059(6) 0.0000 0.045(15) Uani 0.10 2 d SPU A 1
O5' O 0.216(4) -0.012(4) 0.021(3) 0.026(12) Uani 0.07 1 d PU . 2
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
_geom_angle_publ_flag
O1 Sm1 O1 86.3(2) 12_565 3_565 ?
O1 Sm1 O1 125.6(2) 12_565 2_665 ?
O1 Sm1 O1 79.34(19) 3_565 2_665 ?
O1 Sm1 O1 79.34(19) 12_565 10_665 ?
O1 Sm1 O1 148.4(2) 3_565 10_665 ?
O1 Sm1 O1 86.3(2) 2_665 10_665 ?
O1 Sm1 O1 79.34(19) 12_565 11 ?
O1 Sm1 O1 125.6(2) 3_565 11 ?
O1 Sm1 O1 148.4(2) 2_665 11 ?
O1 Sm1 O1 79.34(19) 10_665 11 ?
O1 Sm1 O1 148.4(2) 12_565 . ?
O1 Sm1 O1 79.34(19) 3_565 . ?
O1 Sm1 O1 79.34(19) 2_665 . ?
O1 Sm1 O1 125.6(2) 10_665 . ?
O1 Sm1 O1 86.3(2) 11 . ?
O1 Sm1 O3 62.79(11) 12_565 2_665 ?
O1 Sm1 O3 74.21(12) 3_565 2_665 ?
O1 Sm1 O3 62.79(11) 2_665 2_665 ?
O1 Sm1 O3 74.21(12) 10_665 2_665 ?
O1 Sm1 O3 136.83(12) 11 2_665 ?
O1 Sm1 O3 136.83(12) . 2_665 ?
O1 Sm1 O3 74.21(12) 12_565 3_565 ?
O1 Sm1 O3 62.79(11) 3_565 3_565 ?
O1 Sm1 O3 136.83(12) 2_665 3_565 ?
O1 Sm1 O3 136.83(12) 10_665 3_565 ?
O1 Sm1 O3 62.79(11) 11 3_565 ?
O1 Sm1 O3 74.21(12) . 3_565 ?
O3 Sm1 O3 120.0 2_665 3_565 ?
O1 Sm1 O3 136.83(12) 12_565 . ?
O1 Sm1 O3 136.83(12) 3_565 . ?
O1 Sm1 O3 74.21(12) 2_665 . ?
O1 Sm1 O3 62.79(11) 10_665 . ?
O1 Sm1 O3 74.21(12) 11 . ?
O1 Sm1 O3 62.79(11) . . ?
O3 Sm1 O3 120.0 2_665 . ?
O3 Sm1 O3 119.999(1) 3_565 . ?
O2 ZnI1 O2 88.8(4) 4_675 13_675 ?
O2 ZnI1 O2 179.998(1) 4_675 16 ?
O2 ZnI1 O2 91.2(4) 13_675 16 ?
O2 ZnI1 O2 91.2(4) 4_675 . ?
O2 ZnI1 O2 179.997(1) 13_675 . ?
O2 ZnI1 O2 88.8(4) 16 . ?
O2 ZnI1 O4 87.0(2) 4_675 . ?
O2 ZnI1 O4 87.0(2) 13_675 . ?
O2 ZnI1 O4 93.0(2) 16 . ?
O2 ZnI1 O4 93.0(2) . . ?
O2 ZnI1 O4 93.0(2) 4_675 13_675 ?
O2 ZnI1 O4 93.0(2) 13_675 13_675 ?
O2 ZnI1 O4 87.0(2) 16 13_675 ?
O2 ZnI1 O4 87.0(2) . 13_675 ?
O4 ZnI1 O4 179.999(2) . 13_675 ?
C1 O1 Sm1 126.0(4) . . ?
C1 O2 ZnI1 131.0(5) . . ?
C2 O3 C2 115.6(9) 10_665 . ?
C2 O3 Sm1 122.2(5) 10_665 . ?
C2 O3 Sm1 122.2(5) . . ?
ZnI1 O4 H4 110.7 . . ?
O2 C1 O1 126.0(7) . . ?
O2 C1 C2 116.3(7) . . ?
O1 C1 C2 117.6(7) . . ?
O3 C2 C1 110.9(7) . . ?
O3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
O3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.436(5) 12_565 ?
Sm1 O1 2.436(5) 3_565 ?
Sm1 O1 2.436(5) 2_665 ?
Sm1 O1 2.436(5) 10_665 ?
Sm1 O1 2.436(5) 11 ?
Sm1 O1 2.436(5) . ?
Sm1 O3 2.511(7) 2_665 ?
Sm1 O3 2.511(7) 3_565 ?
Sm1 O3 2.512(6) . ?
ZnI1 O2 2.061(5) 4_675 ?
ZnI1 O2 2.061(5) 13_675 ?
ZnI1 O2 2.061(5) 16 ?
ZnI1 O2 2.061(5) . ?
ZnI1 O4 2.148(7) . ?
ZnI1 O4 2.148(7) 13_675 ?
O1 C1 1.265(9) . ?
O2 C1 1.239(9) . ?
O3 C2 1.389(10) 10_665 ?
O3 C2 1.389(10) . ?
O4 H4 0.8869 . ?
C1 C2 1.489(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O5' O5' 0.66(9) 16 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Sm1 O1 C1 -129.8(6) 12_565 . . . ?
O1 Sm1 O1 C1 165.7(6) 3_565 . . . ?
O1 Sm1 O1 C1 84.7(7) 2_665 . . . ?
O1 Sm1 O1 C1 7.1(6) 10_665 . . . ?
O1 Sm1 O1 C1 -67.0(6) 11 . . . ?
O3 Sm1 O1 C1 113.0(6) 2_665 . . . ?
O3 Sm1 O1 C1 -129.8(6) 3_565 . . . ?
O3 Sm1 O1 C1 7.1(6) . . . . ?
O2 ZnI1 O2 C1 -74.5(8) 4_675 . . . ?
O2 ZnI1 O2 C1 -166.3(12) 13_675 . . . ?
O2 ZnI1 O2 C1 105.5(8) 16 . . . ?
O4 ZnI1 O2 C1 12.6(8) . . . . ?
O4 ZnI1 O2 C1 -167.4(8) 13_675 . . . ?
O1 Sm1 O3 C2 -35.4(5) 12_565 . . 10_665 ?
O1 Sm1 O3 C2 144.6(5) 3_565 . . 10_665 ?
O1 Sm1 O3 C2 90.2(5) 2_665 . . 10_665 ?
O1 Sm1 O3 C2 -3.9(5) 10_665 . . 10_665 ?
O1 Sm1 O3 C2 -89.8(5) 11 . . 10_665 ?
O1 Sm1 O3 C2 176.1(5) . . . 10_665 ?
O3 Sm1 O3 C2 45.6(5) 2_665 . . 10_665 ?
O3 Sm1 O3 C2 -134.4(5) 3_565 . . 10_665 ?
O1 Sm1 O3 C2 144.6(5) 12_565 . . . ?
O1 Sm1 O3 C2 -35.4(5) 3_565 . . . ?
O1 Sm1 O3 C2 -89.8(5) 2_665 . . . ?
O1 Sm1 O3 C2 176.1(5) 10_665 . . . ?
O1 Sm1 O3 C2 90.2(5) 11 . . . ?
O1 Sm1 O3 C2 -3.9(5) . . . . ?
O3 Sm1 O3 C2 -134.4(5) 2_665 . . . ?
O3 Sm1 O3 C2 45.6(5) 3_565 . . . ?
ZnI1 O2 C1 O1 2.5(14) . . . . ?
ZnI1 O2 C1 C2 -176.1(6) . . . . ?
Sm1 O1 C1 O2 172.2(7) . . . . ?
Sm1 O1 C1 C2 -9.2(11) . . . . ?
C2 O3 C2 C1 -178.6(9) 10_665 . . . ?
Sm1 O3 C2 C1 1.4(9) . . . . ?
O2 C1 C2 O3 -176.7(7) . . . . ?
O1 C1 C2 O3 4.6(11) . . . . ?
