Hydrothermal Preparation, Structures, and NLO Properties of the Rare Earth Molybdenyl Iodates, RE(MoO2)(IO3)4(OH) [RE= Nd, Sm, Eu]
Thomas C. Shehee; Richard E. Sykora; Kang M. Ok; P. Shiv Halasyamani; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 42 (2003) 457–462; doi:10.1021/ic025992j

data_4312985
_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 O15 Sm'
_chemical_formula_weight         994.89
_chemical_name_common            'SAMARIUM 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                 114.6810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9243(6)
_cell_length_b                   13.9633(11)
_cell_length_c                   7.0229(6)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.92
_cell_volume                     616.99(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0337
_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            6354
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        na
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    15.821
_exptl_absorpt_correction_T_max  '0.658449 RATIO OF MIN/MAX'
_exptl_absorpt_correction_T_min  '0.658449 RATIO OF MIN/MAX'
_exptl_absorpt_correction_type   'multiscan SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(9)
_refine_ls_extinction_coef       0.00041(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.216
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0330
_reflns_number_gt                2982
_reflns_number_total             3020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025992j-2_s1_2.cif
_cod_data_source_block           sm_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 O15 Sm H'
_cod_database_code               4312985