#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:59:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179550 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501956.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_4501956
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         'Cr H8 Mo6 Na O24, 10(O)'
_chemical_formula_sum            'Cr H8 Mo6 Na O34'
_chemical_formula_weight         1202.69
_chemical_name_common            'anderson cluster'
_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                108.952(2)
_cell_angle_beta                 106.590(4)
_cell_angle_gamma                95.778(2)
_cell_formula_units_Z            1
_cell_length_a                   6.4598(8)
_cell_length_b                   10.9027(13)
_cell_length_c                   10.9172(13)
_cell_measurement_reflns_used    6020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.31
_cell_volume                     680.89(14)
_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 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6714
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             567.0
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.197
_refine_diff_density_max         1.1
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0095(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0362
_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)+(0.0398P)²+5.5474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2476
_reflns_number_total             2533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100754k_si_002.cif
_cod_data_source_block           10
_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_database_code               4501956
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
H3 H 0.104(15) 0.140(9) 0.243(10) 0.05(3) Uiso 1 1 d .
H1 H 0.290(14) -0.122(8) -0.024(9) 0.04(3) Uiso 1 1 d .
H4 H 0.228(11) 0.125(7) -0.069(7) 0.01(2) Uiso 1 1 d .
Cr1 Cr 0.0000 0.0000 0.0000 0.0161(3) Uani 1 2 d S
Mo3 Mo 0.37369(8) 0.28315(5) 0.18780(5) 0.02108(17) Uani 1 1 d .
Mo1 Mo 0.06132(8) -0.27565(5) 0.06637(5) 0.02166(17) Uani 1 1 d .
Mo2 Mo 0.43813(8) 0.00854(5) 0.25185(5) 0.02087(17) Uani 1 1 d .
O2W O 0.7567(7) 0.5640(4) 0.4755(4) 0.0301(15) Uani 1.000(18) 1 d .
Na1 Na 0.5000 0.5000 0.0000 0.0613(15) Uani 1 2 d S
O11 O 0.1594(7) 0.1088(4) 0.1950(4) 0.0196(8) Uani 1 1 d .
O12 O 0.2333(7) -0.1029(4) 0.0222(4) 0.0210(8) Uani 1 1 d .
O10 O 0.1737(7) 0.1384(4) -0.0308(5) 0.0207(9) Uani 1 1 d .
O9 O 0.0953(7) 0.3354(4) 0.1287(4) 0.0247(9) Uani 1 1 d .
O5 O 0.5135(8) 0.1018(5) 0.4220(4) 0.0331(10) Uani 1 1 d .
O6 O 0.5406(9) 0.1441(5) 0.1848(5) 0.0250(10) Uani 1 1 d .
O3 O 0.2098(7) -0.1261(4) 0.2391(4) 0.0246(9) Uani 1 1 d .
O1W O 0.9749(8) 0.2289(5) 0.3755(5) 0.0394(11) Uani 1 1 d .
O7 O 0.4453(7) 0.3675(4) 0.3616(4) 0.0303(10) Uani 1 1 d .
O1 O -0.1190(8) -0.3541(4) 0.1195(5) 0.0346(10) Uani 1 1 d .
O4 O 0.6458(7) -0.0759(5) 0.2340(5) 0.0319(10) Uani 1 1 d .
O2 O 0.2705(8) -0.3599(5) 0.0695(5) 0.0355(11) Uani 1 1 d .
O8 O 0.5343(8) 0.3746(5) 0.1358(5) 0.0380(11) Uani 1 1 d .
O3W O 0.9698(10) 0.4747(6) 0.6388(6) 0.0524(14) Uani 1 1 d .
O5W O 0.9989(11) 0.8586(10) 0.4238(7) 0.090(3) Uani 1 1 d .
O4W O 0.5428(18) 0.6796(8) 0.3601(8) 0.108(3) Uani 1 1 d .
H2 H 0.470(19) 0.130(13) 0.165(14) 0.08(5) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Na Na 0.0362 0.0249 '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'
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
O10 Cr1 O10 180.0(2) 2 .
O10 Cr1 O11 96.61(18) 2 .
O10 Cr1 O11 83.39(18) . .
O10 Cr1 O11 83.39(18) 2 2
O10 Cr1 O11 96.61(18) . 2
O11 Cr1 O11 180.00(18) . 2
O10 Cr1 O12 95.32(19) 2 2
O10 Cr1 O12 84.68(19) . 2
O11 Cr1 O12 95.44(18) . 2
O11 Cr1 O12 84.56(18) 2 2
O10 Cr1 O12 84.68(19) 2 .
O10 Cr1 O12 95.32(19) . .
O11 Cr1 O12 84.56(18) . .
O11 Cr1 O12 95.44(18) 2 .
O12 Cr1 O12 180.0(2) 2 .
O8 Mo3 O7 105.0(2) . .
O8 Mo3 O9 100.4(2) . .
O7 Mo3 O9 98.50(19) . .
O8 Mo3 O6 97.1(2) . .
O7 Mo3 O6 100.8(2) . .
O9 Mo3 O6 149.5(2) . .
O8 Mo3 O11 161.4(2) . .
O7 Mo3 O11 92.01(19) . .
O9 Mo3 O11 83.95(16) . .
O6 Mo3 O11 72.03(19) . .
O8 Mo3 O10 94.2(2) . .
O7 Mo3 O10 159.85(19) . .
O9 Mo3 O10 71.59(16) . .
O6 Mo3 O10 82.5(2) . .
O11 Mo3 O10 69.90(15) . .
O2 Mo1 O1 105.7(2) . .
O2 Mo1 O9 101.3(2) . 2
O1 Mo1 O9 101.8(2) . 2
O2 Mo1 O3 98.0(2) . .
O1 Mo1 O3 97.9(2) . .
O9 Mo1 O3 147.46(17) 2 .
O2 Mo1 O10 164.6(2) . 2
O1 Mo1 O10 89.4(2) . 2
O9 Mo1 O10 71.98(16) 2 2
O3 Mo1 O10 82.64(17) . 2
O2 Mo1 O12 95.6(2) . .
O1 Mo1 O12 157.31(19) . .
O9 Mo1 O12 81.36(16) 2 .
O3 Mo1 O12 70.83(16) . .
O10 Mo1 O12 70.00(16) 2 .
O5 Mo2 O4 105.9(2) . .
O5 Mo2 O3 99.1(2) . .
O4 Mo2 O3 102.3(2) . .
O5 Mo2 O6 99.8(2) . .
O4 Mo2 O6 94.6(2) . .
O3 Mo2 O6 150.0(2) . .
O5 Mo2 O11 93.03(19) . .
O4 Mo2 O11 158.62(19) . .
O3 Mo2 O11 83.94(16) . .
O6 Mo2 O11 72.03(19) . .
O5 Mo2 O12 162.50(19) . .
O4 Mo2 O12 90.95(19) . .
O3 Mo2 O12 72.21(16) . .
O6 Mo2 O12 83.05(19) . .
O11 Mo2 O12 71.28(15) . .
O8 Na1 O8 180.00(15) . 2_665
O8 Na1 O2 104.53(17) . 1_565
O8 Na1 O2 75.47(17) 2_665 1_565
O8 Na1 O2 75.47(17) . 2_655
O8 Na1 O2 104.53(17) 2_665 2_655
O2 Na1 O2 180.0 1_565 2_655
O8 Na1 O1 96.98(16) . 1_665
O8 Na1 O1 83.02(16) 2_665 1_665
O2 Na1 O1 103.70(16) 1_565 1_665
O2 Na1 O1 76.30(16) 2_655 1_665
O8 Na1 O1 83.02(16) . 2
O8 Na1 O1 96.98(16) 2_665 2
O2 Na1 O1 76.30(16) 1_565 2
O2 Na1 O1 103.70(16) 2_655 2
O1 Na1 O1 180.0 1_665 2
Cr1 O11 Mo2 103.35(18) . .
Cr1 O11 Mo3 103.60(17) . .
Mo2 O11 Mo3 94.99(15) . .
Cr1 O12 Mo2 100.77(18) . .
Cr1 O12 Mo1 101.32(18) . .
Mo2 O12 Mo1 92.18(15) . .
Cr1 O10 Mo1 104.0(2) . 2
Cr1 O10 Mo3 103.1(2) . .
Mo1 O10 Mo3 92.89(16) 2 .
Mo1 O9 Mo3 117.8(2) 2 .
Mo3 O6 Mo2 115.7(3) . .
Mo2 O3 Mo1 120.3(2) . .
Mo1 O1 Na1 133.9(2) . 1_445
Mo1 O2 Na1 162.1(3) . 1_545
Mo3 O8 Na1 139.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O10 1.963(4) 2
Cr1 O10 1.963(4) .
Cr1 O11 1.965(4) .
Cr1 O11 1.965(4) 2
Cr1 O12 1.974(4) 2
Cr1 O12 1.974(4) .
Mo3 O8 1.699(4) .
Mo3 O7 1.715(4) .
Mo3 O9 1.938(4) .
Mo3 O6 1.944(5) .
Mo3 O11 2.272(4) .
Mo3 O10 2.288(4) .
Mo1 O2 1.708(4) .
Mo1 O1 1.712(4) .
Mo1 O9 1.928(4) 2
Mo1 O3 1.947(4) .
Mo1 O10 2.279(4) 2
Mo1 O12 2.343(4) .
Mo2 O5 1.697(4) .
Mo2 O4 1.722(4) .
Mo2 O3 1.914(4) .
Mo2 O6 1.985(5) .
Mo2 O11 2.241(4) .
Mo2 O12 2.306(4) .
Na1 O8 2.304(5) .
Na1 O8 2.304(5) 2_665
Na1 O2 2.335(4) 1_565
Na1 O2 2.335(4) 2_655
Na1 O1 2.514(5) 1_665
Na1 O1 2.514(5) 2
O10 Mo1 2.279(4) 2
O9 Mo1 1.928(4) 2
O1 Na1 2.514(5) 1_445
O2 Na1 2.335(4) 1_545
