#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:15:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179834 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013064.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_7013064
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 Ho Mo2 N O26'
_chemical_formula_weight         911.12
_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                   15.3017(2)
_cell_length_b                   15.3017(2)
_cell_length_c                   18.5504(3)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.68
_cell_volume                     3761.52(9)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1145
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11541
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.223
_exptl_absorpt_correction_T_max  0.0159
_exptl_absorpt_correction_T_min  0.0033
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_gt           0.0509
_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)+(0.0377P)²+3.6256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                1330
_reflns_number_total             1735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303943a.txt
_cod_data_source_block           MoHo
_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        3761.5(1)
_cod_original_sg_symbol_H-M      P6(5)22
_cod_database_code               7013064
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0809
#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
Ho Ho 0.72771(4) 0.27229(4) 0.0833 0.0503(3) Uani 1 2 d S . .
Mo Mo 0.87330(10) 0.15297(10) 0.35518(6) 0.0514(4) Uani 1 1 d . . .
O1 O 0.8298(8) 0.2239(8) 0.2667(5) 0.054(3) Uani 1 1 d . . .
O2 O 0.7038(7) 0.1997(7) 0.1960(5) 0.051(3) Uani 1 1 d . . .
O3 O 0.7276(8) 0.0624(7) 0.3407(4) 0.050(2) Uani 1 1 d . . .
O4 O 0.7014(7) -0.0094(7) 0.1941(5) 0.056(3) Uani 1 1 d . . .
O5 O 0.4968(9) -0.1240(9) 0.3173(6) 0.068(3) Uani 1 1 d . . .
O6 O 0.5798(7) -0.1799(8) 0.2514(6) 0.060(3) Uani 1 1 d . . .
O7 O 0.9303(9) 0.1136(8) 0.2945(5) 0.068(3) Uani 1 1 d . . .
O8 O 0.8751(9) 0.0967(9) 0.4337(5) 0.068(3) Uani 1 1 d . . .
O9 O 0.5555(9) 0.1583(10) 0.0582(6) 0.092(4) Uani 1 1 d . . .
O10 O 0.7073(14) 0.1092(10) 0.0668(7) 0.119(6) Uani 1 1 d . . .
O11 O 0.6353(9) 0.3262(9) 0.1613(6) 0.090(4) Uani 1 1 d . . .
O101 O 0.9350(14) 0.4974(15) 0.6006(9) 0.160(7) Uani 1 1 d . . .
O102 O 0.8587(17) 0.1413(17) 0.5833 0.133(16) Uani 0.50 2 d SP . .
O103 O 0.968(3) -0.0160(13) 0.4167 0.15(2) Uani 0.50 2 d SP . .
O104 O 0.617(3) -0.076(3) 0.4596(12) 0.138(14) Uani 0.50 1 d P . .
N1 N 1.0000 0.2195(13) 0.1667 0.070(6) Uani 1 2 d S . .
C1 C 0.7426(13) 0.1777(11) 0.2465(8) 0.054(4) Uani 1 1 d . . .
C2 C 0.6712(12) 0.0781(12) 0.2878(8) 0.049(4) Uani 1 1 d . . .
H2A H 0.6172 0.0846 0.3111 0.059 Uiso 1 1 calc R . .
C3 C 0.6257(11) -0.0080(11) 0.2350(6) 0.043(4) Uani 1 1 d . . .
H3A H 0.5821 0.0032 0.2022 0.052 Uiso 1 1 calc R . .
C4 C 0.5601(13) -0.1107(12) 0.2732(8) 0.053(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'
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'
Ho Ho -0.2175 4.6783 '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 Ho O2 147.5(5) 10_665 . ?
O2 Ho O9 102.1(3) 10_665 . ?
O2 Ho O9 88.5(4) . . ?
O2 Ho O9 88.5(4) 10_665 10_665 ?
O2 Ho O9 102.1(3) . 10_665 ?
O9 Ho O9 142.0(7) . 10_665 ?
O2 Ho O10 81.3(4) 10_665 . ?
O2 Ho O10 72.9(4) . . ?
O9 Ho O10 71.8(6) . . ?
O9 Ho O10 146.2(5) 10_665 . ?
O2 Ho O10 72.9(4) 10_665 10_665 ?
O2 Ho O10 81.3(4) . 10_665 ?
O9 Ho O10 146.2(5) . 10_665 ?
O9 Ho O10 71.8(6) 10_665 10_665 ?
O10 Ho O10 74.5(9) . 10_665 ?
O2 Ho O11 69.3(4) 10_665 10_665 ?
O2 Ho O11 143.0(3) . 10_665 ?
O9 Ho O11 74.7(4) . 10_665 ?
O9 Ho O11 75.3(5) 10_665 10_665 ?
O10 Ho O11 128.9(5) . 10_665 ?
O10 Ho O11 129.7(4) 10_665 10_665 ?
O2 Ho O11 143.0(3) 10_665 . ?
O2 Ho O11 69.3(4) . . ?
O9 Ho O11 75.3(5) . . ?
O9 Ho O11 74.7(4) 10_665 . ?
O10 Ho O11 129.7(4) . . ?
O10 Ho O11 128.9(5) 10_665 . ?
O11 Ho O11 74.6(5) 10_665 . ?
O8 Mo O7 104.2(5) . . ?
O8 Mo O4 104.8(5) . 5_665 ?
O7 Mo O4 93.0(5) . 5_665 ?
O8 Mo O3 93.4(5) . . ?
O7 Mo O3 105.1(5) . . ?
O4 Mo O3 150.4(4) 5_665 . ?
O8 Mo O6 87.6(4) . 5_665 ?
O7 Mo O6 165.3(5) . 5_665 ?
O4 Mo O6 75.3(4) 5_665 5_665 ?
O3 Mo O6 82.4(4) . 5_665 ?
O8 Mo O1 162.9(4) . . ?
O7 Mo O1 90.9(4) . . ?
O4 Mo O1 81.9(4) 5_665 . ?
O3 Mo O1 74.6(4) . . ?
O6 Mo O1 78.8(4) 5_665 . ?
C1 O1 Mo 116.7(9) . . ?
C1 O2 Ho 146.2(10) . . ?
C2 O3 Mo 123.5(8) . . ?
C2 O3 O104 117.7(11) . . ?
Mo O3 O104 116.6(8) . . ?
C3 O4 Mo 123.3(9) . 6_544 ?
C4 O6 Mo 116.2(10) . 6_544 ?
Mo O7 N1 118.3(6) . . ?
Mo O8 O103 111.3(5) . . ?
Mo O8 O102 132.6(9) . . ?
O103 O8 O102 113.0(9) . . ?
Ho O9 O6 114.7(5) . 9_665 ?
Ho O11 O5 128.1(5) . 6_554 ?
O9 O101 O104 62.8(6) 2_655 5_665 ?
O9 O101 O1 102.7(7) 2_655 12 ?
O104 O101 O1 148.0(10) 5_665 12 ?
O8 O103 O7 70.6(4) . 5_665 ?
O9 O104 O3 148.3(13) 4_655 . ?
O10 N1 O7 94.0(4) 5_665 . ?
O1 C1 O2 127.6(15) . . ?
O1 C1 C2 116.4(13) . . ?
O2 C1 C2 116.0(15) . . ?
O3 C2 C3 111.1(12) . . ?
O3 C2 C1 108.7(12) . . ?
C3 C2 C1 109.1(11) . . ?
O4 C3 C2 110.1(12) . . ?
O4 C3 C4 110.7(13) . . ?
C2 C3 C4 111.8(11) . . ?
O5 C4 O6 124.6(15) . . ?
O5 C4 C3 122.6(16) . . ?
O6 C4 C3 112.8(15) . . ?
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
Ho O2 2.309(9) 10_665 ?
Ho O2 2.309(9) . ?
Ho O9 2.368(11) . ?
Ho O9 2.368(11) 10_665 ?
Ho O10 2.375(12) . ?
Ho O10 2.375(12) 10_665 ?
Ho O11 2.436(10) 10_665 ?
Ho O11 2.436(10) . ?
Mo O8 1.700(10) . ?
Mo O7 1.706(10) . ?
Mo O4 1.959(11) 5_665 ?
Mo O3 1.968(11) . ?
Mo O6 2.213(11) 5_665 ?
Mo O1 2.244(9) . ?
O1 C1 1.215(17) . ?
O2 C1 1.242(17) . ?
O3 C2 1.404(17) . ?
O3 O104 2.94(3) . ?
O4 C3 1.393(15) . ?
O4 Mo 1.959(11) 6_544 ?
O5 C4 1.205(18) . ?
O6 C4 1.301(18) . ?
O6 Mo 2.213(11) 6_544 ?
O7 N1 2.768(13) . ?
O8 O103 2.748(19) . ?
O8 O102 2.898(16) . ?
O9 O6 2.941(18) 9_665 ?
O11 O5 2.736(15) 6_554 ?
O101 O9 2.74(2) 2_655 ?
O101 O104 2.87(5) 5_665 ?
O101 O1 2.90(2) 12 ?
O103 O7 2.86(3) 5_665 ?
O104 O9 2.93(3) 4_655 ?
N1 O10 2.729(19) 5_665 ?
C1 C2 1.56(2) . ?
C2 C3 1.504(18) . ?
C3 C4 1.55(2) . ?
