#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312984.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_4312984
loop_
_publ_author_name
'Thomas C. Shehee'
'Richard E. Sykora'
'Kang M. Ok'
'P. Shiv Halasyamani'
'Thomas E. Albrecht-Schmitt'
_publ_contact_author
;
Prof. Thomas E. Albrecht-Schmitt 
179 Chemistry Building
Department of Chemistry
Auburn University, AL
36849
;
_publ_contact_author_email       ' albreth@auburn.edu '
_publ_contact_author_fax         ' 334 844 6959 '
_publ_contact_author_phone       ' 334 844 6948 '
_publ_section_title
;
 Hydrothermal Preparation, Structures, and NLO Properties of the Rare
 Earth Molybdenyl Iodates, RE(MoO2)(IO3)4(OH) [RE= Nd, Sm, Eu]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              457
_journal_page_last               462
_journal_paper_doi               10.1021/ic025992j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'H I4 Mo Nd O15'
_chemical_formula_weight         988.78
_chemical_name_common            'NEODYMIUM MOLYBDENYL IODATE'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 114.8900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9383(5)
_cell_length_b                   14.0279(9)
_cell_length_c                   7.0397(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.90
_cell_volume                     621.53(7)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/exposures'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6370
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        na
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    15.159
_exptl_absorpt_correction_T_max  '0.777821 RATIO OF MIN/MAX'
_exptl_absorpt_correction_T_min  '0.777821 RATIO OF MIN/MAX'
_exptl_absorpt_correction_type   'multiscan (SADABS)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    5.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.0180
_exptl_crystal_size_mid          0.0150
_exptl_crystal_size_min          0.0100
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(17)
_refine_ls_extinction_coef       0.00047(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                2958
_reflns_number_total             3035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025992j-2_s1_1.cif
_cod_data_source_block           nd_p21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'I4 Mo Nd O15 H'
_cod_database_code               4312984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd -0.06866(6) -0.06008(3) -0.41437(6) 0.00867(10) Uani 1 1 d . . .
Mo1 Mo -0.59258(10) -0.22333(5) 0.20822(10) 0.00844(14) Uani 1 1 d . . .
I1 I -0.52989(7) -0.46644(4) 0.23745(7) 0.00816(10) Uani 1 1 d . . .
I2 I -0.76343(8) -0.31314(3) -0.30578(7) 0.00878(11) Uani 1 1 d . . .
I3 I -0.15367(8) -0.18960(3) 0.05001(7) 0.00872(11) Uani 1 1 d . . .
I4 I 0.24553(7) 0.02595(3) 0.15614(7) 0.00898(10) Uani 1 1 d . . .
O1 O -0.3975(8) -0.3501(4) 0.3038(8) 0.0101(11) Uani 1 1 d . . .
O2 O -0.2971(9) -0.5381(4) 0.3515(9) 0.0126(12) Uani 1 1 d . . .
O3 O -0.6062(8) -0.4700(5) 0.4552(8) 0.0124(11) Uani 1 1 d . . .
O4 O -0.7614(8) -0.3202(4) -0.0430(8) 0.0099(11) Uani 1 1 d . . .
O5 O -0.9406(9) -0.4118(4) -0.4178(8) 0.0111(11) Uani 1 1 d . . .
O6 O -0.9585(9) -0.2205(4) -0.4026(9) 0.0149(12) Uani 1 1 d . . .
O7 O -0.4270(8) -0.2150(4) 0.0080(8) 0.0119(12) Uani 1 1 d . . .
O8 O -0.2304(9) -0.1245(4) -0.1908(9) 0.0123(12) Uani 1 1 d . . .
O9 O -0.0921(9) -0.0909(4) 0.2280(8) 0.0115(11) Uani 1 1 d . . .
O10 O 0.4786(8) 0.0394(4) 0.1085(8) 0.0127(11) Uani 1 1 d . . .
O11 O 0.2519(9) 0.1586(4) 0.2336(9) 0.0132(12) Uani 1 1 d . . .
O12 O 0.0429(8) 0.0466(4) -0.1032(8) 0.0144(12) Uani 1 1 d . . .
O13 O -0.7750(9) -0.1305(4) 0.0504(9) 0.0118(11) Uani 1 1 d . . .
O14 O -0.3932(9) -0.1572(4) 0.3902(8) 0.0122(11) Uani 1 1 d . . .
O15 O -0.7383(9) -0.2666(4) 0.3369(9) 0.0146(12) 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
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
_geom_angle_publ_flag
O6 Nd1 O2 79.4(2) 1_655 2 ?
O6 Nd1 O5 139.8(2) 1_655 2_454 ?
O2 Nd1 O5 74.65(19) 2 2_454 ?
O6 Nd1 O8 81.7(2) 1_655 . ?
O2 Nd1 O8 131.31(19) 2 . ?
O5 Nd1 O8 138.27(19) 2_454 . ?
O6 Nd1 O9 75.72(19) 1_655 1_554 ?
O2 Nd1 O9 79.83(18) 2 1_554 ?
O5 Nd1 O9 69.96(19) 2_454 1_554 ?
O8 Nd1 O9 136.89(18) . 1_554 ?
O6 Nd1 O12 124.32(19) 1_655 . ?
O2 Nd1 O12 81.24(18) 2 . ?
O5 Nd1 O12 81.39(19) 2_454 . ?
O8 Nd1 O12 73.42(19) . . ?
O9 Nd1 O12 148.93(18) 1_554 . ?
O6 Nd1 O14 72.73(19) 1_655 1_554 ?
O2 Nd1 O14 144.09(18) 2 1_554 ?
O5 Nd1 O14 113.95(19) 2_454 1_554 ?
O8 Nd1 O14 66.57(18) . 1_554 ?
O9 Nd1 O14 71.81(18) 1_554 1_554 ?
O12 Nd1 O14 133.45(18) . 1_554 ?
O6 Nd1 O3 138.5(2) 1_655 2_455 ?
O2 Nd1 O3 142.1(2) 2 2_455 ?
O5 Nd1 O3 73.47(19) 2_454 2_455 ?
O8 Nd1 O3 68.02(18) . 2_455 ?
O9 Nd1 O3 107.45(17) 1_554 2_455 ?
O12 Nd1 O3 74.25(17) . 2_455 ?
O14 Nd1 O3 69.51(19) 1_554 2_455 ?
O14 Mo1 O15 105.4(3) . . ?
O14 Mo1 O13 101.7(3) . . ?
O15 Mo1 O13 99.2(3) . . ?
O14 Mo1 O4 161.8(2) . . ?
O15 Mo1 O4 88.4(2) . . ?
O13 Mo1 O4 87.3(2) . . ?
O14 Mo1 O1 90.6(2) . . ?
O15 Mo1 O1 88.6(2) . . ?
O13 Mo1 O1 163.0(2) . . ?
O4 Mo1 O1 77.8(2) . . ?
O14 Mo1 O7 88.6(2) . . ?
O15 Mo1 O7 161.7(2) . . ?
O13 Mo1 O7 89.3(2) . . ?
O4 Mo1 O7 75.7(2) . . ?
O1 Mo1 O7 79.2(2) . . ?
O2 I1 O3 97.7(3) . . ?
O2 I1 O1 97.2(3) . . ?
O3 I1 O1 95.9(3) . . ?
O6 I2 O5 97.1(2) . . ?
O6 I2 O4 96.1(2) . . ?
O5 I2 O4 96.5(3) . . ?
O9 I3 O8 99.0(3) . . ?
O9 I3 O7 100.9(2) . . ?
O8 I3 O7 94.1(2) . . ?
O10 I4 O12 100.0(2) . . ?
O10 I4 O11 92.1(3) . . ?
O12 I4 O11 92.7(3) . . ?
O10 I4 O13 88.7(2) . 1_655 ?
O12 I4 O13 84.8(2) . 1_655 ?
O11 I4 O13 177.5(2) . 1_655 ?
I1 O1 Mo1 118.1(3) . . ?
I1 O2 Nd1 147.3(3) . 2_545 ?
I1 O3 Nd1 119.1(3) . 2_445 ?
I2 O4 Mo1 124.3(3) . . ?
I2 O5 Nd1 136.6(3) . 2_444 ?
I2 O6 Nd1 152.2(3) . 1_455 ?
I3 O7 Mo1 134.8(3) . . ?
I3 O8 Nd1 139.2(3) . . ?
I3 O9 Nd1 137.3(3) . 1_556 ?
I4 O12 Nd1 128.1(3) . . ?
Mo1 O13 I4 123.3(3) . 1_455 ?
Mo1 O14 Nd1 165.5(3) . 1_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O6 2.367(6) 1_655 ?
Nd1 O2 2.406(5) 2 ?
Nd1 O5 2.406(5) 2_454 ?
Nd1 O8 2.457(5) . ?
Nd1 O9 2.491(5) 1_554 ?
Nd1 O12 2.492(6) . ?
Nd1 O14 2.492(5) 1_554 ?
Nd1 O3 2.494(6) 2_455 ?
Mo1 O14 1.710(5) . ?
Mo1 O15 1.727(6) . ?
Mo1 O13 1.830(5) . ?
Mo1 O4 2.146(5) . ?
Mo1 O1 2.164(6) . ?
Mo1 O7 2.164(5) . ?
I1 O2 1.781(5) . ?
I1 O3 1.821(5) . ?
I1 O1 1.833(5) . ?
I2 O6 1.792(5) . ?
I2 O5 1.798(5) . ?
I2 O4 1.847(5) . ?
I3 O9 1.794(5) . ?
I3 O8 1.798(5) . ?
I3 O7 1.827(5) . ?
I4 O10 1.795(5) . ?
I4 O12 1.798(5) . ?
I4 O11 1.934(6) . ?
I4 O13 2.302(5) 1_655 ?
O2 Nd1 2.406(5) 2_545 ?
O3 Nd1 2.494(6) 2_445 ?
O5 Nd1 2.406(5) 2_444 ?
O6 Nd1 2.367(6) 1_455 ?
O9 Nd1 2.491(5) 1_556 ?
O13 I4 2.302(5) 1_455 ?
O14 Nd1 2.492(5) 1_556 ?
