#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:56:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179944 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023935.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_7023935
loop_
_publ_author_name
'Zhang, Xiutang'
'Fan, Liming'
'Zhang, Wei'
'Ding, Yuanshuai'
'Fan, Weiliu'
'Zhao, Xian'
_publ_section_title
;
 A highly photocatalytic polyoxomolybdate compound constructed from
 novel-type triple helix {Mo4O12}n chains and copper(i)-organic nets.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16562
_journal_page_last               16568
_journal_paper_doi               10.1039/c3dt52001c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C45 H33 Cu3 Mo4 N18 O12'
_chemical_formula_sum            'C45 H33 Cu3 Mo4 N18 O12'
_chemical_formula_weight         1592.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                   15.1265(4)
_cell_length_b                   15.1265(4)
_cell_length_c                   12.5331(10)
_cell_measurement_reflns_used    1496
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.69
_cell_volume                     2483.5(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15771
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0592
_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)+(0.4720P)²+5.0805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                1244
_reflns_number_total             1496
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt52001c.txt
_cod_data_source_block           z
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7023935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
C1 C 0.1647(8) 0.7051(8) 0.5594(8) 0.025(2) Uani 1 1 d .
C2 C 0.0763(9) 0.6550(10) 0.5012(10) 0.034(3) Uani 1 1 d .
H2 H 0.0572 0.6021 0.4526 0.041 Uiso 1 1 calc R
C3 C 0.0205(9) 0.7042(12) 0.5337(14) 0.044(4) Uani 1 1 d .
H3 H -0.0458 0.6862 0.5143 0.052 Uiso 1 1 calc R
C4 C 0.2513(7) 0.6855(8) 0.5593(8) 0.020(2) Uani 1 1 d .
C5 C 0.3535(8) 0.7659(8) 0.5586(9) 0.026(2) Uani 1 1 d .
H5 H 0.3665 0.8329 0.5578 0.031 Uiso 1 1 calc R
C6 C 0.4810(12) 0.9510(11) 0.7500 0.0433(10) Uani 1 2 d S
H6 H 0.4784 0.8882 0.7500 0.028 Uiso 1 2 calc SR
C7 C 0.5678(12) 1.0420(13) 0.7500 0.027(3) Uani 1 2 d S
H7 H 0.6339 1.0526 0.7500 0.033 Uiso 1 2 calc SR
C8 C 0.5415(11) 1.1150(11) 0.7500 0.016(3) Uani 1 2 d S
C9 C 0.6032(13) 1.2258(11) 0.7500 0.022(3) Uani 1 2 d S
C10 C 0.5617(11) 1.2897(12) 0.7500 0.027(4) Uani 1 2 d S
H10 H 0.4911 1.2605 0.7500 0.033 Uiso 1 2 calc SR
Cu1 Cu 0.25208(14) 0.86029(13) 0.7500 0.0265(10) Uani 1 2 d S
Mo2 Mo 0.17861(16) 1.06242(16) 0.7500 0.0503(9) Uani 1 2 d S
Mo1 Mo 0.0000 1.0000 0.5000 0.0763(17) Uani 1 6 d S
N2 N 0.1705(7) 0.7836(7) 0.6199(8) 0.024(2) Uani 1 1 d .
N1 N 0.0807(7) 0.7784(8) 0.5951(9) 0.034(2) Uani 1 1 d .
H1 H 0.0649 0.8220 0.6189 0.041 Uiso 1 1 calc R
N3 N 0.3970(10) 0.9628(10) 0.7500 0.027(3) Uani 1 2 d S
N4 N 0.4374(10) 1.0641(9) 0.7500 0.0423(10) Uani 1 2 d S
O2 O 0.3063(13) 1.1534(14) 0.7500 0.098(8) Uani 1 2 d S
O3 O 0.1678(17) 0.9448(15) 0.7500 0.081(6) Uani 1 2 d S
O1 O 0.1227(12) 1.0757(11) 0.612(3) 0.0420(10) 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'
Cu Cu 0.3201 1.2651 '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'
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
N2 C1 C2 113.1(10) . .
N2 C1 C4 119.6(10) . .
C2 C1 C4 127.2(10) . .
C3 C2 C1 103.1(11) . .
C3 C2 H2 128.4 . .
C1 C2 H2 128.4 . .
N1 C3 C2 106.1(10) . .
N1 C3 H3 126.9 . .
C2 C3 H3 126.9 . .
C5 C4 C5 117.8(11) 2_665 .
C5 C4 C1 120.5(9) 2_665 .
C5 C4 C1 121.7(10) . .
C4 C5 C4 122.2(11) 3_565 .
C4 C5 H5 118.9 3_565 .
C4 C5 H5 118.9 . .
N3 C6 C7 111.2(12) . .
N3 C6 H6 124.4 . .
C7 C6 H6 124.4 . .
C8 C7 C6 107.5(14) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
C7 C8 N4 105.6(14) . .
C7 C8 C9 131.4(14) . .
N4 C8 C9 123.0(15) . .
C10 C9 C10 117.5(15) . 2_775
C10 C9 C8 123.2(15) . .
C10 C9 C8 119.3(13) 2_775 .
C9 C10 C9 122.5(15) . 3_575
C9 C10 H10 118.7 . .
C9 C10 H10 118.7 3_575 .
N3 Cu1 N2 125.2(3) . .
N3 Cu1 N2 125.2(3) . 10_557
N2 Cu1 N2 107.4(5) . 10_557
N3 Cu1 O3 106.5(7) . .
N2 Cu1 O3 88.2(4) . .
N2 Cu1 O3 88.2(4) 10_557 .
O3 Mo2 O2 108.5(9) . .
O3 Mo2 O1 106.5(6) . .
O2 Mo2 O1 106.5(6) . .
O3 Mo2 O1 106.5(6) . 10_557
O2 Mo2 O1 106.5(6) . 10_557
O1 Mo2 O1 121.8(15) . 10_557
O1 Mo1 O1 81.8(11) . 2_675
O1 Mo1 O1 180.000(4) . 7_576
O1 Mo1 O1 98.2(11) 2_675 7_576
O1 Mo1 O1 98.2(11) . 9_666
O1 Mo1 O1 98.2(11) 2_675 9_666
O1 Mo1 O1 81.8(11) 7_576 9_666
O1 Mo1 O1 98.2(11) . 8_456
O1 Mo1 O1 180.000(3) 2_675 8_456
O1 Mo1 O1 81.8(11) 7_576 8_456
O1 Mo1 O1 81.8(11) 9_666 8_456
O1 Mo1 O1 81.8(11) . 3_465
O1 Mo1 O1 81.8(11) 2_675 3_465
O1 Mo1 O1 98.2(11) 7_576 3_465
O1 Mo1 O1 180.000(4) 9_666 3_465
O1 Mo1 O1 98.2(11) 8_456 3_465
C1 N2 N1 101.2(9) . .
C1 N2 Cu1 134.1(8) . .
N1 N2 Cu1 121.6(8) . .
C3 N1 N2 116.1(10) . .
C3 N1 H1 122.0 . .
N2 N1 H1 122.0 . .
C6 N3 N4 103.2(12) . .
C6 N3 Cu1 130.0(11) . .
N4 N3 Cu1 126.8(10) . .
N3 N4 C8 112.6(13) . .
Mo2 O3 Cu1 145.3(13) . .
Mo2 O1 Mo1 144.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.375(14) .
C1 C2 1.372(16) .
C1 C4 1.480(14) .
C2 C3 1.436(18) .
C2 H2 0.9300 .
C3 N1 1.288(18) .
C3 H3 0.9300 .
C4 C5 1.370(15) 2_665
C4 C5 1.410(14) .
C5 C4 1.370(15) 3_565
C5 H5 0.9300 .
C6 N3 1.37(2) .
C6 C7 1.35(2) .
C6 H6 0.9300 .
C7 C8 1.35(2) .
C7 H7 0.9300 .
C8 N4 1.364(19) .
C8 C9 1.45(2) .
C9 C10 1.39(2) .
C9 C10 1.41(2) 2_775
C10 C9 1.41(2) 3_575
C10 H10 0.9300 .
Cu1 N3 1.952(13) .
Cu1 N2 2.024(10) .
Cu1 N2 2.024(10) 10_557
Cu1 O3 2.211(17) .
Mo2 O3 1.704(17) .
Mo2 O2 1.722(18) .
Mo2 O1 1.98(3) .
Mo2 O1 1.98(3) 10_557
Mo1 O1 2.14(2) .
Mo1 O1 2.14(2) 2_675
Mo1 O1 2.14(2) 7_576
Mo1 O1 2.14(2) 9_666
Mo1 O1 2.14(2) 8_456
Mo1 O1 2.14(2) 3_465
N2 N1 1.356(13) .
N1 H1 0.8600 .
N3 N4 1.336(19) .
