#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010355.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010355
loop_
_publ_author_name
'Mukherjee, K.'
'Roychowdhury, P.'
'Roy, K.'
'Mukherjee, D.'
'Kusunoki, M.'
_publ_section_title
;Disodium
 μ-(Ethylenediaminetetraacetato-N,O,O':N',O'',O''')-di-μ-oxo-bis[oxomolybdate(V)](Mo---Mo)
 Tetrahydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              32
_journal_page_last               34
_journal_paper_doi               10.1107/S0108270193012168
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H20 Mo2 N2 Na2 O16'
_chemical_formula_weight         662.13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2ya'
_symmetry_space_group_name_H-M   'P 1 a 1'
_atom_type_scat_source
' Cromer & Mann (1968) and Cromer & Liberman (1970)'
_cell_angle_alpha                90.
_cell_angle_beta                 99.56(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.540(3)
_cell_length_b                   16.761(6)
_cell_length_c                   8.650(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      12.8
_cell_volume                     1078.0(7)
_diffrn_measurement_device       'Rigaku AFC-4 four-circle'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0101
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8573
_diffrn_reflns_theta_max         33
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  '? counts/'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.25
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.0399
_exptl_crystal_density_meas      2.01
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.652
_refine_ls_goodness_of_fit_obs   1.1
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     287
_refine_ls_number_reflns         6864
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.151
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)+0.008381F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          6864
_reflns_number_total             8223
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            al1041.cif
_cod_data_source_block           al1041_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)+0.008381F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/\s^2^(F)+0.008381F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P a'
_cod_database_code               2010355
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mo(1) -.99280 -.18079(3) -.92590 .02340(10)
Mo(2) -.96286(8) -.33120(3) -.96167(7) .01880(10)
O(1) -.9047(6) -.2420(2) -1.0857(5) .0260(10)
O(2) -.9443(6) -.2667(2) -.7743(5) .0260(10)
O(3) -1.2176(7) -.1682(3) -.9755(8) .040(2)
O(4) -1.1806(6) -.3575(3) -1.0220(6) .0320(10)
O(5) -.9423(6) -.0793(3) -1.0569(7) .0380(10)
O(6) -.9722(7) -.1089(3) -.7247(7) .039(2)
O(7) -.9195(6) -.4288(2) -.8054(5) .0270(10)
O(8) -.8765(6) -.3985(3) -1.1398(5) .0310(10)
O(9) -.7735(7) -.0245(3) -1.2091(7) .043(2)
O(10) -.8216(8) -.0248(3) -.5544(7) .044(2)
O(11) -.6715(8) -.4644(4) -1.2364(6) .044(2)
O(12) -.7586(7) -.4846(3) -.5934(6) .0360(10)
N(1) -.6792(6) -.1434(3) -.8631(6) .0210(10)
N(2) -.6460(6) -.3494(2) -.8789(5) .0190(10)
C(1) -.7914(9) -.0680(4) -1.1021(8) .032(2)
C(2) -.6323(8) -.1141(3) -1.0136(7) .0260(10)
C(3) -.6705(9) -.0758(4) -.7531(8) .030(2)
C(4) -.8304(9) -.0694(4) -.6715(8) .031(2)
C(5) -.5502(7) -.2050(3) -.7901(7) .0230(10)
C(6) -.5220(7) -.2799(3) -.8867(7) .0240(10)
C(7) -.6237(8) -.3797(3) -.7157(6) .0230(10)
C(8) -.7758(9) -.4366(3) -.6999(7) .0260(10)
C(9) -.5885(8) -.4137(3) -.9782(7) .0240(10)
C(10) -.7176(8) -.4266(3) -1.1329(7) .0250(10)
Na(1) -.4750(4) -.5115(2) -1.4014(3) .0376(9)
Na(2) -1.0541(4) -.0066(2) -1.3683(4) .0440(10)
O(1W) -.3542(11) -.3696(4) -1.3551(8) .058(2)
O(2W) -.5370(2) -.6567(6) -1.49270(10) .094(5)
O(3W) -1.10510(10) -.1491(5) -1.4268(2) .097(5)
O(4W) -.94600(10) .1317(5) -1.36360(10) .101(5)
H(3A) -.5603 -.0820 -.6720 ?
H(3B) -.6607 -.0253 -.8127 ?
H(2A) -.6301 -.1710 -1.0486 ?
H(2B) -.5154 -.0884 -1.0583 ?
H(5A) -.5922 -.2235 -.6924 ?
H(5B) -.4305 -.1785 -.7612 ?
H(6A) -.3964 -.2991 -.8505 ?
H(6B) -.5345 -.2633 -.9990 ?
H(7A) -.6253 -.3340 -.6417 ?
H(7B) -.5060 -.4082 -.6895 ?
H(9A) -.4706 -.4114 -1.0165 ?
H(9B) -.5792 -.4647 -.9174 ?
H(1WO) -.2700 -.3672 -1.3782 ?
H(1W') -.2692 -.3417 -1.3094 ?
H(2WO) -.5926 -.6341 -1.5246 ?
H(2W') -.4950 -.6874 -1.4756 ?
H(3WO) -1.0027 -.1332 -1.4200 ?
H(3W') -1.0094 -.1894 -1.3831 ?
H(4WO) -.9920 .1825 -1.3866 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(6) Mo(1) N(1) 74.4(2) yes
O(5) Mo(1) N(1) 69.8(2) yes
Mo(1) O(5) C(1) 122.2(4) yes
O(3) Mo(1) O(6) 94.1(3) yes
O(3) Mo(1) O(5) 91.5(2) yes
Mo(1) N(1) C(5) 117.5(3) yes
Mo(1) N(1) C(3) 106.3(4) yes
O(1) Mo(1) O(3) 109.6(2) yes
Mo(2) N(2) C(9) 106.9(3) yes
Mo(2) N(2) C(6) 119.0(3) yes
O(5) C(1) O(9) 123.0(7) yes
N(1) C(2) C(1) 109.0(5) yes
O(10) C(4) C(3) 119.0(6) yes
O(8) Mo(2) N(2) 74.7(2) yes
O(7) Mo(2) N(2) 70.7(2) yes
N(2) C(6) C(5) 117.6(4) yes
O(4) Mo(2) O(8) 92.1(2) yes
O(4) Mo(2) O(7) 92.0(2) yes
O(7) C(8) O(12) 124.8(6) yes
O(11) C(10) C(9) 120.5(6) yes
O(8) C(10) C(9) 116.3(5) yes
O(1) Mo(2) O(4) 109.1(2) yes
Mo(1) O(1) Mo(2) 82.9(2) yes
Mo(1) O(2) Mo(2) 82.50(10) yes
Mo(1) O(6) C(4) 122.6(5) yes
Mo(2) O(7) C(8) 123.3(3) yes
Mo(2) O(8) C(10) 124.5(4) yes
O(2) Mo(1) O(3) 109.4(2) yes
Mo(1) N(1) C(2) 104.7(3) yes
O(1) Mo(1) O(2) 92.3(2) yes
Mo(2) N(2) C(7) 106.1(3) yes
O(9) C(1) C(2) 120.1(6) yes
O(5) C(1) C(2) 116.0(6) yes
N(1) C(3) C(4) 113.9(5) yes
O(6) C(4) C(3) 119.0(6) yes
O(6) C(4) O(10) 122.0(7) yes
N(1) C(5) C(6) 118.3(5) yes
N(2) C(7) C(8) 109.5(4) yes
O(12) C(8) C(7) 119.9(5) yes
O(7) C(8) C(7) 115.3(5) yes
N(2) C(9) C(10) 113.7(4) yes
O(2) Mo(2) O(4) 109.6(2) yes
O(8) C(10) O(11) 123.2(6) yes
O(1) Mo(2) O(2) 92.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) Mo(2) 2.5540(10) yes
Mo(1) O(1) 1.926(4) yes
Mo(1) O(2) 1.941(4) yes
Mo(1) O(3) 1.691(5) yes
Mo(1) O(5) 2.113(5) yes
Mo(1) O(6) 2.101(6) yes
Mo(1) N(1) 2.419(5) yes
Mo(2) O(1) 1.932(4) yes
Mo(2) O(2) 1.934(4) yes
Mo(2) O(4) 1.696(4) yes
Mo(2) O(7) 2.113(4) yes
Mo(2) O(8) 2.098(5) yes
Mo(2) N(2) 2.397(4) yes
O(5) C(1) 1.277(9) yes
O(6) C(4) 1.277(8) yes
O(7) C(8) 1.302(7) yes
O(8) C(10) 1.279(7) yes
O(9) C(1) 1.203(9) yes
O(9) Na(2) 2.344(9) yes
O(10) C(4) 1.252(9) yes
O(11) C(10) 1.195(8) yes
O(11) Na(1) 2.357(7) yes
O(12) C(8) 1.218(8) yes
N(1) C(2) 1.488(8) yes
N(1) C(3) 1.474(8) yes
N(1) C(5) 1.485(7) yes
N(2) C(6) 1.502(6) yes
N(2) C(7) 1.483(7) yes
N(2) C(9) 1.487(7) yes
C(1) C(2) 1.522(8) yes
C(3) C(4) 1.500(10) yes
C(5) C(6) 1.542(8) yes
C(7) C(8) 1.515(8) yes
C(9) C(10) 1.534(8) yes
Na(1) O(1W) 2.554(8) yes
Na(1) O(2W) 2.580(10) yes
Na(2) O(3W) 2.458(9) yes
Na(2) O(4W) 2.455(9) yes
C(3) H(3A) 1.00(7) no
C(3) H(3B) 1.00(7) no
C(5) H(5A) 1.00(7) no
C(5) H(5B) 1.00(6) no
C(6) H(6A) 1.00(6) no
C(6) H(6B) 1.00(7) no
C(7) H(7A) 1.00(6) no
C(7) H(7B) 1.00(6) no
C(9) H(9A) 1.00(7) no
C(9) H(9B) 1.00(6) no
