#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501954.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_4501954
loop_
_publ_author_name
'Singh, Monika'
'Lofland, Samuel E.'
'Ramanujachary, Kandalam V.'
'Ramanan, Arunachalam'
_publ_section_title
;
 Crystallization of Anderson−Evans Type Chromium Molybdate Solids
 Incorporated with a Metal Pyrazine Complex or Coordination Polymer
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5105
_journal_paper_doi               10.1021/cg100754k
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C8 H8 Cr Mo6 N4 O26 Zn, C4 H4 N2, 2(O)'
_chemical_formula_sum            'C12 H12 Cr Mo6 N6 O28 Zn'
_chemical_formula_weight         1381.31
_chemical_name_common            anderson
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL-NT2000 ver.6.12'
_cell_angle_alpha                101.791(4)
_cell_angle_beta                 98.159(3)
_cell_angle_gamma                110.274(4)
_cell_formula_units_Z            1
_cell_length_a                   8.161(2)
_cell_length_b                   10.483(3)
_cell_length_c                   11.595(3)
_cell_measurement_reflns_used    5294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.42
_cell_volume                     886.1(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.561
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4378
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.116
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             656.0
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0545
_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)+(0.0515P)²+2.8030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                1591
_reflns_number_total             3121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100754k_si_002.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C12 H12 Cr Mo6 N6 O28 Zn '
_cod_database_code               4501954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0.5000 0.0000 0.0000 0.0222(5) Uani 1 2 d S
Mo1 Mo 0.70609(12) 0.14649(10) 0.29144(8) 0.0291(3) Uani 1 1 d .
Mo2 Mo 0.42052(12) 0.26379(11) 0.16357(10) 0.0392(3) Uani 1 1 d .
Mo3 Mo 0.21229(12) 0.12035(11) -0.12642(9) 0.0359(3) Uani 1 1 d .
O1 O 0.8572(10) 0.3185(10) 0.3570(8) 0.0443(19) Uani 1 1 d .
O2 O 0.8770(9) 0.0832(8) 0.2156(7) 0.0351(17) Uani 1 1 d .
O3 O 0.6939(12) 0.0654(10) 0.4045(8) 0.049(2) Uani 1 1 d .
O4 O 0.4814(10) 0.1671(9) 0.2791(7) 0.0378(17) Uani 1 1 d .
O5 O 0.6358(8) 0.1916(7) 0.1087(6) 0.0282(15) Uani 1 1 d .
O6 O 0.5639(12) 0.4305(10) 0.2321(9) 0.058(2) Uani 1 1 d .
O7 O 0.2198(12) 0.2538(11) 0.1981(9) 0.056(2) Uani 1 1 d .
O8 O 0.3786(9) 0.2804(8) 0.0004(8) 0.0406(19) Uani 1 1 d .
O9 O 0.2234(11) 0.1947(10) -0.2426(8) 0.050(2) Uani 1 1 d .
O10 O 0.0087(10) 0.1053(9) -0.0942(7) 0.0392(18) Uani 1 1 d .
O11 O 0.4480(8) 0.0586(7) -0.1486(6) 0.0261(14) Uani 1 1 d .
O12 O 0.2916(8) 0.0414(7) 0.0361(6) 0.0257(14) Uani 1 1 d .
Zn1 Zn 1.0000 0.5000 0.5000 0.0360(4) Uani 1 2 d S
O13 O 1.2138(12) 0.4294(12) 0.5385(8) 0.055(2) Uani 1 1 d .
N1 N 1.1393(12) 0.6097(10) 0.3838(8) 0.035(2) Uani 1 1 d .
N2 N 1.3338(13) 0.7695(12) 0.2510(9) 0.040(2) Uani 1 1 d .
N3 N 0.8864(13) 0.4024(11) 0.0462(9) 0.040(2) Uani 1 1 d .
C1 C 1.1079(17) 0.7194(19) 0.3585(13) 0.058(4) Uani 1 1 d .
H1 H 1.0194 0.7443 0.3874 0.070 Uiso 1 1 calc R
C2 C 1.269(2) 0.5857(16) 0.3422(16) 0.072(5) Uani 1 1 d .
H2 H 1.2951 0.5099 0.3569 0.086 Uiso 1 1 calc R
C3 C 1.371(2) 0.6656(17) 0.2782(16) 0.072(5) Uani 1 1 d .
H3 H 1.4656 0.6461 0.2542 0.087 Uiso 1 1 calc R
C4 C 1.2047(18) 0.7957(17) 0.2903(13) 0.058(4) Uani 1 1 d .
H4 H 1.1766 0.8689 0.2716 0.069 Uiso 1 1 calc R
C5 C 0.840(2) 0.4994(15) 0.0103(14) 0.056(4) Uani 1 1 d .
H5 H 0.7281 0.5010 0.0146 0.068 Uiso 1 1 calc R
C6 C 1.044(2) 0.4022(14) 0.0334(13) 0.056(3) Uani 1 1 d .
H6 H 1.0785 0.3327 0.0547 0.067 Uiso 1 1 calc R
O1W O 0.757(3) 0.829(2) 0.5447(18) 0.150(8) 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'
Cr Cr 0.3209 0.6236 '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'
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
O5 Cr1 O5 180.0(6) 2_655 .
O5 Cr1 O12 97.2(3) 2_655 .
O5 Cr1 O12 82.8(3) . .
O5 Cr1 O12 82.8(3) 2_655 2_655
O5 Cr1 O12 97.2(3) . 2_655
O12 Cr1 O12 180.0(6) . 2_655
O5 Cr1 O11 83.4(3) 2_655 .
O5 Cr1 O11 96.6(3) . .
O12 Cr1 O11 84.1(3) . .
O12 Cr1 O11 95.9(3) 2_655 .
O5 Cr1 O11 96.6(3) 2_655 2_655
O5 Cr1 O11 83.4(3) . 2_655
O12 Cr1 O11 95.9(3) . 2_655
O12 Cr1 O11 84.1(3) 2_655 2_655
O11 Cr1 O11 180.0(3) . 2_655
O3 Mo1 O1 105.9(4) . .
O3 Mo1 O4 98.2(4) . .
O1 Mo1 O4 102.0(4) . .
O3 Mo1 O2 100.1(4) . .
O1 Mo1 O2 95.1(4) . .
O4 Mo1 O2 150.4(3) . .
O3 Mo1 O11 92.5(4) . 2_655
O1 Mo1 O11 158.9(3) . 2_655
O4 Mo1 O11 85.2(3) . 2_655
O2 Mo1 O11 71.1(3) . 2_655
O3 Mo1 O5 160.9(4) . .
O1 Mo1 O5 92.4(3) . .
O4 Mo1 O5 72.2(3) . .
O2 Mo1 O5 83.3(2) . .
O11 Mo1 O5 70.7(2) 2_655 .
O6 Mo2 O7 105.2(5) . .
O6 Mo2 O8 98.2(4) . .
O7 Mo2 O8 100.5(4) . .
O6 Mo2 O4 100.8(4) . .
O7 Mo2 O4 95.7(4) . .
O8 Mo2 O4 150.7(3) . .
O6 Mo2 O5 94.1(4) . .
O7 Mo2 O5 159.1(4) . .
O8 Mo2 O5 84.1(3) . .
O4 Mo2 O5 72.5(3) . .
O6 Mo2 O12 162.1(4) . .
O7 Mo2 O12 91.6(4) . .
O8 Mo2 O12 72.3(3) . .
O4 Mo2 O12 83.2(3) . .
O5 Mo2 O12 70.2(2) . .
O9 Mo3 O10 105.0(4) . .
O9 Mo3 O8 98.9(4) . .
O10 Mo3 O8 103.0(4) . .
O9 Mo3 O2 100.7(4) . 2_655
O10 Mo3 O2 93.1(3) . 2_655
O8 Mo3 O2 150.5(3) . 2_655
O9 Mo3 O11 93.7(3) . .
O10 Mo3 O11 157.2(3) . .
O8 Mo3 O11 86.5(3) . .
O2 Mo3 O11 70.4(3) 2_655 .
O9 Mo3 O12 162.1(3) . .
O10 Mo3 O12 92.2(3) . .
O8 Mo3 O12 71.8(3) . .
O2 Mo3 O12 83.1(3) 2_655 .
O11 Mo3 O12 70.9(2) . .
Mo1 O1 Zn1 155.0(5) . .
Mo1 O2 Mo3 116.6(4) . 2_655
Mo1 O4 Mo2 117.8(4) . .
Cr1 O5 Mo2 103.9(3) . .
Cr1 O5 Mo1 102.1(3) . .
Mo2 O5 Mo1 92.7(2) . .
Mo3 O8 Mo2 119.3(4) . .
Cr1 O11 Mo1 103.8(3) . 2_655
Cr1 O11 Mo3 103.1(3) . .
Mo1 O11 Mo3 97.1(2) 2_655 .
Cr1 O12 Mo2 103.1(3) . .
Cr1 O12 Mo3 101.9(3) . .
Mo2 O12 Mo3 92.7(2) . .
O1 Zn1 O1 180.0(5) . 2_766
O1 Zn1 N1 88.0(4) . 2_766
O1 Zn1 N1 92.0(4) 2_766 2_766
O1 Zn1 N1 92.0(4) . .
O1 Zn1 N1 88.0(4) 2_766 .
N1 Zn1 N1 180.000(2) 2_766 .
O1 Zn1 O13 88.6(4) . 2_766
O1 Zn1 O13 91.4(4) 2_766 2_766
N1 Zn1 O13 89.0(3) 2_766 2_766
N1 Zn1 O13 91.0(3) . 2_766
O1 Zn1 O13 91.4(4) . .
O1 Zn1 O13 88.6(4) 2_766 .
N1 Zn1 O13 91.0(3) 2_766 .
N1 Zn1 O13 89.0(3) . .
O13 Zn1 O13 180.000(3) 2_766 .
C2 N1 C1 115.1(10) . .
C2 N1 Zn1 124.1(8) . .
C1 N1 Zn1 120.6(8) . .
C4 N2 C3 117.7(10) . .
C6 N3 C5 116.6(11) . .
N1 C1 C4 120.8(12) . .
N1 C1 H1 119.6 . .
C4 C1 H1 119.6 . .
N1 C2 C3 124.0(12) . .
N1 C2 H2 118.0 . .
C3 C2 H2 118.0 . .
N2 C3 C2 119.9(13) . .
N2 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
N2 C4 C1 122.5(12) . .
N2 C4 H4 118.7 . .
C1 C4 H4 118.7 . .
N3 C5 C6 120.8(12) . 2_765
N3 C5 H5 119.6 . .
C6 C5 H5 119.6 2_765 .
N3 C6 C5 122.5(11) . 2_765
N3 C6 H6 118.8 . .
C5 C6 H6 118.8 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O5 1.969(7) 2_655
Cr1 O5 1.969(7) .
Cr1 O12 1.974(6) .
Cr1 O12 1.974(6) 2_655
Cr1 O11 1.983(6) .
Cr1 O11 1.983(6) 2_655
Mo1 O3 1.699(8) .
Mo1 O1 1.727(9) .
Mo1 O4 1.909(7) .
Mo1 O2 1.978(7) .
Mo1 O11 2.242(7) 2_655
Mo1 O5 2.302(6) .
Mo2 O6 1.675(9) .
Mo2 O7 1.715(8) .
Mo2 O8 1.928(8) .
Mo2 O4 1.945(8) .
Mo2 O5 2.259(6) .
Mo2 O12 2.276(7) .
Mo3 O9 1.687(7) .
Mo3 O10 1.715(7) .
Mo3 O8 1.915(9) .
Mo3 O2 1.990(8) 2_655
Mo3 O11 2.263(6) .
Mo3 O12 2.306(6) .
O1 Zn1 2.087(9) .
O2 Mo3 1.990(8) 2_655
O11 Mo1 2.242(7) 2_655
Zn1 O1 2.087(9) 2_766
Zn1 N1 2.143(8) 2_766
Zn1 N1 2.143(8) .
Zn1 O13 2.145(9) 2_766
Zn1 O13 2.145(9) .
N1 C2 1.306(18) .
N1 C1 1.340(17) .
N2 C4 1.295(16) .
N2 C3 1.311(16) .
N3 C6 1.318(17) .
N3 C5 1.320(15) .
C1 C4 1.374(18) .
C1 H1 0.9300 .
C2 C3 1.373(18) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.37(2) 2_765
C5 H5 0.9300 .
C6 C5 1.37(2) 2_765
C6 H6 0.9300 .
