NdMo~7.7~O~14~ containing Mo~6~, Mo~7~ and Mo~8~ clusters
Barrier, N.; Gougeon, P.; Acta Crystallographica Section E 57 (2001) i46–i48; doi:10.1107/S1600536801007103

data_2200274
_publ_section_title
;
 NdMo~7.7~O~14~ containing Mo~6~, Mo~7~ and Mo~8~ clusters
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i46
_journal_page_last               i48
_journal_paper_doi               10.1107/S1600536801007103
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Nd Mo7.70 O14'
_chemical_formula_moiety         'Nd Mo7.70 O14'
_chemical_formula_sum            'Mo7.7 Nd O14'
_chemical_formula_weight         1106.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1639(2)
_cell_length_b                   9.9730(2)
_cell_length_c                   11.1913(2)
_cell_measurement_reflns_used    25665
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.78
_cell_measurement_theta_min      1.02
_cell_volume                     1022.79(4)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'see Experimental'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) plus additional \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0457
_diffrn_reflns_av_sigmaI/netI    .0438
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11905
_diffrn_reflns_theta_full        37.77
_diffrn_reflns_theta_max         37.77
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    14.179
_exptl_absorpt_correction_T_max  .468
_exptl_absorpt_correction_T_min  .247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1982
_exptl_crystal_size_max          .089
_exptl_crystal_size_mid          .062
_exptl_crystal_size_min          .050
_refine_diff_density_max         2.829
_refine_diff_density_min         -2.268
_refine_ls_abs_structure_details 'Flack H D (1983), 1137 Friedel pairs'
_refine_ls_abs_structure_Flack   -.01(2)
_refine_ls_extinction_coef       .00120(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2556
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          .0391
_refine_ls_R_factor_gt           .0355
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0238P)^2^+32.3150P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0840
_reflns_number_gt                2388
_reflns_number_total             2556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6039.cif
_cod_data_source_block           nd
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'Mo7.70 Nd O14'
_cod_database_code               2200274