#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307662.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_4307662
loop_
_publ_author_name
'Violaine Coué'
'Rémi Dessapt'
'Martine Bujoli-Doeuff'
'Michel Evain'
'Stéphane Jobic'
_publ_contact_author_address
; Institut des Matériaux Jean Rouxel
  2 rue de la Houssinière
  BP 32229
  44322 NANTES CEDEX 3
  FRANCE
;
_publ_contact_author_email       Stephane.Jobic@cnrs-imn.fr
_publ_contact_author_fax         '(33) 2 40 37 39 95'
_publ_contact_author_name        'Jobic, Stéphane'
_publ_contact_author_phone       '(33) 2 40 37 39 22'
_publ_section_title
;
Synthesis, Characterization, and Photochromic Properties of Hybrid
Organic-Inorganic Materials Based on Molybdate, DABCO, and Piperazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2824
_journal_page_last               2835
_journal_paper_doi               10.1021/ic0621502
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Mo8 O27, 2(C6 H14 N2),2(C2 H6 N)'
_chemical_formula_sum            'C16 H40 Mo8 N6 O27'
_chemical_formula_weight         1516
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Jana2000 Version : 05/04/2006'
_cell_angle_alpha                104.867(4)
_cell_angle_beta                 98.326(4)
_cell_angle_gamma                108.391(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5331(6)
_cell_length_b                   9.7314(5)
_cell_length_c                   10.8372(6)
_cell_volume                     893.72(10)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39867
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         5.08
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.8159
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.94
_refine_diff_density_min         -1.73
_refine_ls_extinction_coef       0.124536
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_number_parameters     260
_refine_ls_number_reflns         9274
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0015
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.001936I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                7637
_reflns_number_total             9274
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0621502si20061113_080923.cif
_cod_data_source_block           (III)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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_database_code               4307662
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.258278(17) 0.761975(17) 0.181683(14) Uani 0.01068(5) 2 1 d . . .
Mo2 Mo 0.112447(18) 0.396553(17) 0.021665(15) Uani 0.00893(5) 2 1 d . . .
Mo3 Mo 0.377862(17) 0.543855(17) -0.127524(15) Uani 0.00981(5) 2 1 d . . .
Mo4 Mo -0.022466(18) 0.625818(17) 0.310829(14) Uani 0.00981(5) 2 1 d . . .
O1 O 0.05849(17) 0.76067(16) 0.02385(14) Uani 0.0151(4) 2 1 d . . .
O2 O 0.12415(17) 0.80449(15) 0.28892(14) Uani 0.0135(4) 2 1 d . . .
O3 O 0.35542(19) 0.93572(17) 0.16875(16) Uani 0.0212(5) 2 1 d . . .
O4 O 0.38316(19) 0.74237(19) 0.29986(16) Uani 0.0210(5) 2 1 d . . .
O5 O 0.27008(16) 0.61353(15) 0.02988(13) Uani 0.0128(4) 2 1 d . . .
O6 O 0.05231(16) 0.54392(15) 0.13219(13) Uani 0.0118(4) 2 1 d . . .
O7 O 0.17552(15) 0.35049(15) -0.13817(13) Uani 0.0110(4) 2 1 d . . .
O8 O 0.22705(18) 0.35759(18) 0.13171(15) Uani 0.0181(5) 2 1 d . . .
O9 O 0.40890(18) 0.42998(19) -0.26279(15) Uani 0.0195(5) 2 1 d . . .
O10 O 0.48152(18) 0.72586(17) -0.11677(16) Uani 0.0200(5) 2 1 d . . .
O11 O 0.5 0.5 0 Uani 0.0160(7) 1 1 d . . .
O12 O -0.19438(15) 0.44102(15) 0.24071(13) Uani 0.0120(4) 2 1 d . . .
O13 O -0.08904(18) 0.73613(18) 0.42025(15) Uani 0.0189(5) 2 1 d . . .
O14 O 0.09813(17) 0.57003(18) 0.40329(15) Uani 0.0188(5) 2 1 d . . .
N1 N 0.2158(2) 0.83313(19) 0.74880(19) Uani 0.0209(6) 2 1 d . . .
N2 N 0.1870(3) 1.0762(2) 0.7505(2) Uani 0.0348(8) 2 1 d . . .
N3 N 0.3829(2) 0.5197(2) 0.41476(19) Uani 0.0228(7) 2 1 d . . .
C1 C 0.2986(3) 0.9492(3) 0.8807(2) Uani 0.0261(8) 2 1 d . . .
C2 C 0.3012(3) 1.1034(3) 0.8719(3) Uani 0.0367(10) 2 1 d . . .
C3 C 0.0512(3) 0.8087(3) 0.7212(2) Uani 0.0243(8) 2 1 d . . .
C4 C 0.0363(3) 0.9637(3) 0.7412(3) Uani 0.0371(11) 2 1 d . . .
C5 C 0.2847(3) 0.8878(3) 0.6478(2) Uani 0.0292(9) 2 1 d . . .
C6 C 0.2426(4) 1.0207(3) 0.6342(3) Uani 0.0416(12) 2 1 d . . .
C7 C 0.3699(3) 0.3643(3) 0.4202(2) Uani 0.0265(8) 2 1 d . . .
C8 C 0.5251(3) 0.3591(3) 0.4591(2) Uani 0.0258(9) 2 1 d . . .
H1 H 0.223991 0.740899 0.746715 Uiso 0.0251 2 1 d . . .
H2 H 0.17465 1.166858 0.753225 Uiso 0.0417 2 1 d . . .
H3 H 0.402338 0.952718 0.902398 Uiso 0.0313 2 1 d . . .
H4 H 0.244572 0.923887 0.94596 Uiso 0.0313 2 1 d . . .
H5 H 0.274516 1.156352 0.948289 Uiso 0.0441 2 1 d . . .
H6 H 0.401839 1.163184 0.866896 Uiso 0.0441 2 1 d . . .
H7 H 0.00498 0.762049 0.781702 Uiso 0.0291 2 1 d . . .
H8 H 0.002066 0.744017 0.630707 Uiso 0.0291 2 1 d . . .
H9 H -0.037473 0.957794 0.66636 Uiso 0.0445 2 1 d . . .
H10 H 0.005623 0.993447 0.822367 Uiso 0.0445 2 1 d . . .
H11 H 0.245683 0.805901 0.564105 Uiso 0.035 2 1 d . . .
H12 H 0.394782 0.920605 0.675183 Uiso 0.035 2 1 d . . .
H13 H 0.332156 1.10175 0.632127 Uiso 0.0499 2 1 d . . .
H14 H 0.162019 0.986804 0.554902 Uiso 0.0499 2 1 d . . .
H15 H 0.31586 0.288832 0.334435 Uiso 0.0318 2 1 d . . .
H16 H 0.312598 0.340019 0.483783 Uiso 0.0318 2 1 d . . .
H17 H 0.577943 0.371244 0.390211 Uiso 0.0309 2 1 d . . .
H18 H 0.514836 0.259685 0.467313 Uiso 0.0309 2 1 d . . .
H19 H 0.28701 0.523008 0.395847 Uiso 0.0273 2 1 d . . .
H20 H 0.427025 0.53803 0.347601 Uiso 0.0273 2 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo -1.683 0.686 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
N 0.006 0.003 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mo1 O2 . . . 78.87(6) yes
O1 Mo1 O3 . . . 84.21(7) yes
O1 Mo1 O4 . . . 171.77(7) yes
O1 Mo1 O5 . . . 81.38(6) yes
O1 Mo1 O6 . . . 69.96(5) yes
O2 Mo1 O3 . . . 103.40(8) yes
O2 Mo1 O4 . . . 96.79(8) yes
O2 Mo1 O5 . . . 143.19(5) yes
O2 Mo1 O6 . . . 72.15(5) yes
O3 Mo1 O4 . . . 103.68(8) yes
O3 Mo1 O5 . . . 105.13(7) yes
O3 Mo1 O6 . . . 154.16(7) yes
O4 Mo1 O5 . . . 98.54(8) yes
O4 Mo1 O6 . . . 102.13(7) yes
O5 Mo1 O6 . . . 72.00(6) yes
O1 Mo2 O5 2_565 . . 158.66(7) yes
O1 Mo2 O6 2_565 . . 98.56(7) yes
O1 Mo2 O6 2_565 . 2_565 77.07(7) yes
O1 Mo2 O7 2_565 . . 98.33(6) yes
O1 Mo2 O8 2_565 . . 103.21(8) yes
O5 Mo2 O6 . . . 75.28(6) yes
O5 Mo2 O6 . . 2_565 81.60(5) yes
O5 Mo2 O7 . . . 76.80(5) yes
O5 Mo2 O8 . . . 98.10(7) yes
O6 Mo2 O6 . . 2_565 76.05(6) yes
O6 Mo2 O7 . . . 142.39(7) yes
O6 Mo2 O8 . . . 102.78(7) yes
O6 Mo2 O6 2_565 . . 76.05(6) yes
O6 Mo2 O7 2_565 . . 75.37(6) yes
O6 Mo2 O8 2_565 . . 178.83(7) yes
O7 Mo2 O8 . . . 105.67(8) yes
O5 Mo3 O7 . . . 70.31(5) yes
O5 Mo3 O9 . . . 159.71(6) yes
O5 Mo3 O10 . . . 94.25(7) yes
O5 Mo3 O11 . . . 85.18(4) yes
O5 Mo3 O12 . . 2_565 82.00(6) yes
O7 Mo3 O9 . . . 89.40(6) yes
O7 Mo3 O10 . . . 157.10(8) yes
O7 Mo3 O11 . . . 91.53(4) yes
O7 Mo3 O12 . . 2_565 72.83(6) yes
O9 Mo3 O10 . . . 105.01(8) yes
O9 Mo3 O11 . . . 96.00(6) yes
O9 Mo3 O12 . . 2_565 91.94(7) yes
O10 Mo3 O11 . . . 104.28(6) yes
O10 Mo3 O12 . . 2_565 88.70(7) yes
O11 Mo3 O12 . . 2_565 162.40(4) yes
O2 Mo4 O6 . . . 72.94(6) yes
O2 Mo4 O7 . . 2_565 81.29(6) yes
O2 Mo4 O12 . . . 150.71(6) yes
O2 Mo4 O13 . . . 92.61(7) yes
O2 Mo4 O14 . . . 100.46(7) yes
O6 Mo4 O7 . . 2_565 72.90(6) yes
O6 Mo4 O12 . . . 85.89(6) yes
O6 Mo4 O13 . . . 158.65(8) yes
O6 Mo4 O14 . . . 91.85(7) yes
O7 Mo4 O12 2_565 . . 73.13(6) yes
O7 Mo4 O13 2_565 . . 89.73(7) yes
O7 Mo4 O14 2_565 . . 163.54(6) yes
O12 Mo4 O13 . . . 101.14(7) yes
O12 Mo4 O14 . . . 100.21(7) yes
O13 Mo4 O14 . . . 106.47(8) yes
Mo1 O1 Mo2 . . 2_565 116.31(9) yes
Mo1 O2 Mo4 . . . 115.28(7) yes
Mo1 O5 Mo2 . . . 105.93(7) yes
Mo1 O5 Mo3 . . . 152.40(7) yes
Mo2 O5 Mo3 . . . 101.02(6) yes
Mo1 O6 Mo2 . . . 102.13(7) yes
Mo1 O6 Mo2 . . 2_565 96.60(6) yes
Mo1 O6 Mo4 . . . 93.97(4) yes
Mo2 O6 Mo2 . . 2_565 103.95(6) yes
Mo2 O6 Mo4 . . . 150.40(9) yes
Mo2 O6 Mo2 2_565 . . 103.95(6) yes
Mo2 O6 Mo4 2_565 . . 98.60(6) yes
Mo2 O7 Mo3 . . . 108.92(5) yes
Mo2 O7 Mo4 . . 2_565 112.65(7) yes
Mo3 O7 Mo4 . . 2_565 94.84(6) yes
Mo2 O8 O1 . . 2_565 39.05(5) yes
Mo3 O9 O7 . . . 52.24(5) yes
Mo3 O9 O10 . . . 37.20(5) yes
Mo3 O9 O11 . . . 44.50(4) yes
Mo3 O9 O12 . . 2_565 48.90(6) yes
Mo3 O11 Mo3 . . 2_665 180 yes
Mo3 O11 Mo3 2_665 . . 180 yes
Mo3 O12 Mo4 2_565 . . 114.27(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 . . 2.3629(16) yes
Mo1 O2 . . 1.9168(17) yes
Mo1 O3 . . 1.7050(16) yes
Mo1 O4 . . 1.7092(19) yes
Mo1 O5 . . 1.9345(14) yes
Mo1 O6 . . 2.2645(12) yes
Mo2 O1 . 2_565 1.7454(13) yes
Mo2 O5 . . 2.1418(14) yes
Mo2 O6 . . 1.9121(15) yes
Mo2 O6 . 2_565 2.4277(16) yes
Mo2 O7 . . 1.9069(15) yes
Mo2 O8 . . 1.6957(19) yes
Mo3 O5 . . 2.1861(16) yes
Mo3 O7 . . 2.1929(13) yes
Mo3 O9 . . 1.7215(17) yes
Mo3 O10 . . 1.6981(16) yes
Mo3 O11 . . 1.8968(2) yes
Mo3 O12 . 2_565 2.0542(15) yes
Mo4 O2 . . 1.9513(14) yes
Mo4 O6 . . 2.2040(15) yes
Mo4 O7 . 2_565 2.3078(15) yes
Mo4 O12 . . 1.8910(11) yes
Mo4 O13 . . 1.7193(18) yes
Mo4 O14 . . 1.7204(19) yes
N1 C1 . . 1.492(3) yes
N1 C3 . . 1.484(3) yes
N1 C5 . . 1.483(4) yes
N2 C2 . . 1.487(4) yes
N2 C4 . . 1.477(3) yes
N2 C6 . . 1.479(4) yes
N3 C7 . . 1.495(4) yes
N3 C8 . 2_666 1.484(3) yes
C1 C2 . . 1.521(4) yes
C3 C4 . . 1.522(4) yes
C5 C6 . . 1.505(5) yes
C7 C8 . . 1.498(4) yes
