#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:15:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179834 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013060.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_7013060
loop_
_publ_author_name
'Wu, Chuan-De'
'Lu, Can-Zhong'
'Lu, Shao-Fang'
'Zhuang, Hong-Hui'
'Huang, Jin-Shun'
_publ_section_title
;
 Synthesis, structures and properties of a series of novel left- and
 right-handed metal coordination double helicates with chiral channels
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3192
_journal_paper_doi               10.1039/b303943a
_journal_year                    2003
_chemical_formula_sum            'C8 H28 Mo2 N O26 Yb'
_chemical_formula_weight         919.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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            6
_cell_length_a                   15.2645(1)
_cell_length_b                   15.2645(1)
_cell_length_c                   18.4749(3)
_cell_measurement_reflns_used    6058
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      3.65
_cell_volume                     3728.02(7)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12074
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.840
_exptl_absorpt_correction_T_max  .9051
_exptl_absorpt_correction_T_min  .7653
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2670
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(16)
_refine_ls_extinction_coef       0.00031(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_gt           0.0391
_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)+(0.0348P)²+5.2837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                1894
_reflns_number_total             2194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303943a.txt
_cod_data_source_block           MoYb
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3728.0(1)
_cod_original_sg_symbol_H-M      P6(5)22
_cod_database_code               7013060
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0527
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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
Yb Yb 0.72762(2) 0.27238(2) 0.0833 0.02452(19) Uani 1 2 d S . .
Mo Mo 0.87345(6) 0.15377(6) 0.35485(4) 0.0270(2) Uani 1 1 d . . .
O1 O 0.8306(5) 0.2244(5) 0.2654(3) 0.0320(17) Uani 1 1 d . . .
O2 O 0.7036(5) 0.2015(5) 0.1945(4) 0.0361(17) Uani 1 1 d . . .
O3 O 0.7294(5) 0.0639(4) 0.3406(3) 0.0273(14) Uani 1 1 d . . .
O4 O 0.7014(5) -0.0093(5) 0.1939(3) 0.0328(16) Uani 1 1 d . . .
O5 O 0.4950(5) -0.1235(5) 0.3178(4) 0.0386(18) Uani 1 1 d . . .
O6 O 0.5792(5) -0.1791(5) 0.2504(4) 0.0324(15) Uani 1 1 d . . .
O7 O 0.9301(6) 0.1136(5) 0.2942(4) 0.0399(18) Uani 1 1 d . . .
O8 O 0.8747(6) 0.0959(6) 0.4339(3) 0.0449(19) Uani 1 1 d . . .
O9 O 0.5590(6) 0.1616(7) 0.0577(4) 0.069(3) Uani 1 1 d . . .
O10 O 0.7086(9) 0.1121(7) 0.0654(4) 0.081(3) Uani 1 1 d . . .
O11 O 0.6349(7) 0.3248(6) 0.1590(5) 0.072(3) Uani 1 1 d . . .
O101 O 0.9387(10) 0.4996(12) 0.6015(7) 0.151(6) Uani 1 1 d . . .
O102 O 0.8600(15) 0.1400(15) 0.5833 0.112(11) Uani 0.50 2 d SP . .
O103 O 0.963(2) -0.0184(10) 0.4167 0.082(8) Uiso 0.50 2 d SP . .
O104 O 0.6197(17) -0.0720(18) 0.4612(11) 0.092(7) Uiso 0.50 1 d P . .
N1 N 1.0000 0.2209(9) 0.1667 0.053(4) Uani 1 2 d S . .
C1 C 0.7406(7) 0.1760(7) 0.2459(5) 0.028(2) Uani 1 1 d . . .
C2 C 0.6726(7) 0.0810(7) 0.2878(5) 0.025(2) Uani 1 1 d . . .
H2A H 0.6189 0.0880 0.3115 0.030 Uiso 1 1 calc R . .
C3 C 0.6257(7) -0.0073(7) 0.2344(4) 0.026(2) Uani 1 1 d . . .
H3A H 0.5819 0.0035 0.2013 0.031 Uiso 1 1 calc R . .
C4 C 0.5612(7) -0.1104(7) 0.2720(5) 0.029(2) 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'
N N 0.0061 0.0033 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
O2 Yb O2 148.2(3) 10_665 . ?
O2 Yb O9 101.5(2) 10_665 . ?
O2 Yb O9 88.9(3) . . ?
O2 Yb O9 88.9(3) 10_665 10_665 ?
O2 Yb O9 101.5(2) . 10_665 ?
O9 Yb O9 141.4(5) . 10_665 ?
O2 Yb O10 80.8(3) 10_665 . ?
O2 Yb O10 73.9(3) . . ?
O9 Yb O10 72.3(4) . . ?
O9 Yb O10 146.3(4) 10_665 . ?
O2 Yb O10 73.9(3) 10_665 10_665 ?
O2 Yb O10 80.8(3) . 10_665 ?
O9 Yb O10 146.3(4) . 10_665 ?
O9 Yb O10 72.3(4) 10_665 10_665 ?
O10 Yb O10 74.0(6) . 10_665 ?
O2 Yb O11 69.4(3) 10_665 10_665 ?
O2 Yb O11 142.2(3) . 10_665 ?
O9 Yb O11 74.6(3) . 10_665 ?
O9 Yb O11 74.7(3) 10_665 10_665 ?
O10 Yb O11 129.2(3) . 10_665 ?
O10 Yb O11 130.4(3) 10_665 10_665 ?
O2 Yb O11 142.2(3) 10_665 . ?
O2 Yb O11 69.4(3) . . ?
O9 Yb O11 74.7(3) . . ?
O9 Yb O11 74.6(3) 10_665 . ?
O10 Yb O11 130.4(3) . . ?
O10 Yb O11 129.2(3) 10_665 . ?
O11 Yb O11 73.5(4) 10_665 . ?
O7 Mo O8 103.7(3) . . ?
O7 Mo O3 104.8(3) . . ?
O8 Mo O3 93.0(3) . . ?
O7 Mo O4 93.2(3) . 5_665 ?
O8 Mo O4 105.1(3) . 5_665 ?
O3 Mo O4 150.8(3) . 5_665 ?
O7 Mo O6 165.3(3) . 5_665 ?
O8 Mo O6 88.3(3) . 5_665 ?
O3 Mo O6 82.7(2) . 5_665 ?
O4 Mo O6 75.3(2) 5_665 5_665 ?
O7 Mo O1 90.6(3) . . ?
O8 Mo O1 163.4(3) . . ?
O3 Mo O1 74.9(2) . . ?
O4 Mo O1 82.1(2) 5_665 . ?
O6 Mo O1 79.0(2) 5_665 . ?
C1 O1 Mo 115.4(6) . . ?
C1 O2 Yb 147.1(6) . . ?
C2 O3 Mo 123.1(5) . . ?
C2 O3 O104 118.0(7) . . ?
Mo O3 O104 116.2(5) . . ?
C3 O4 Mo 123.5(6) . 6_544 ?
C4 O6 Mo 115.8(6) . 6_544 ?
Mo O7 N1 117.5(4) . . ?
Mo O8 O103 111.7(3) . . ?
Mo O8 O102 132.5(8) . . ?
O103 O8 O102 112.7(8) . . ?
Yb O9 O6 115.4(4) . 9_665 ?
Yb O11 O5 129.5(3) . 6_554 ?
O9 O101 O104 63.4(5) 2_655 5_665 ?
O9 O101 O1 100.6(5) 2_655 12 ?
O104 O101 O1 147.5(7) 5_665 12 ?
O8 O103 O7 70.5(3) . 5_665 ?
O3 O104 O9 148.5(9) . 4_655 ?
O10 N1 O7 95.0(3) 5_665 . ?
O1 C1 O2 124.5(9) . . ?
O1 C1 C2 116.6(8) . . ?
O2 C1 C2 118.9(8) . . ?
O3 C2 C1 109.9(7) . . ?
O3 C2 C3 110.0(7) . . ?
C1 C2 C3 108.1(7) . . ?
O4 C3 C2 109.8(8) . . ?
O4 C3 C4 109.5(8) . . ?
C2 C3 C4 112.8(7) . . ?
O5 C4 O6 124.6(9) . . ?
O5 C4 C3 121.3(9) . . ?
O6 C4 C3 114.1(9) . . ?
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
Yb O2 2.265(6) 10_665 ?
Yb O2 2.265(6) . ?
Yb O9 2.315(8) . ?
Yb O9 2.315(8) 10_665 ?
Yb O10 2.339(8) . ?
Yb O10 2.339(8) 10_665 ?
Yb O11 2.394(7) 10_665 ?
Yb O11 2.394(7) . ?
Mo O7 1.705(6) . ?
Mo O8 1.711(7) . ?
Mo O3 1.941(7) . ?
Mo O4 1.946(7) 5_665 ?
Mo O6 2.201(6) 5_665 ?
Mo O1 2.241(6) . ?
O1 C1 1.244(11) . ?
O2 C1 1.262(11) . ?
O3 C2 1.414(11) . ?
O3 O104 2.93(2) . ?
O4 C3 1.391(10) . ?
O4 Mo 1.946(7) 6_544 ?
O5 C4 1.253(11) . ?
O6 C4 1.274(11) . ?
O6 Mo 2.201(6) 6_544 ?
O7 N1 2.762(9) . ?
O8 O103 2.708(13) . ?
O8 O102 2.877(13) . ?
O9 O6 2.956(12) 9_665 ?
O11 O5 2.736(10) 6_554 ?
O101 O9 2.745(15) 2_655 ?
O101 O104 2.88(3) 5_665 ?
O101 O1 2.906(19) 12 ?
O103 O7 2.891(19) 5_665 ?
O104 O9 2.96(2) 4_655 ?
N1 O10 2.718(12) 5_665 ?
C1 C2 1.508(13) . ?
C2 C3 1.529(12) . ?
C3 C4 1.542(13) . ?
