C5H3MoNdO8S
Fogg, Andrew; Callear, Samantha K.; Crystal Structure Report Archive  (2008) 609–; doi:

data_1519891
_publ_section_title
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 C5H3MoNdO8S
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              609
_journal_year                    2008
_chemical_formula_sum            'C5 H3 Mo Nd O8 S'
_chemical_formula_weight         463.31
_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
_cell_angle_alpha                86.13(3)
_cell_angle_beta                 78.47(3)
_cell_angle_gamma                89.29(3)
_cell_formula_units_Z            4
_cell_length_a                   7.2720(15)
_cell_length_b                   7.4040(15)
_cell_length_c                   18.131(4)
_cell_measurement_reflns_used    45889
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     954.3(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16689
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    6.937
_exptl_absorpt_correction_T_max  0.9339
_exptl_absorpt_correction_T_min  0.4434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.768
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0728
_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/[\s^2^(Fo^2^)+(0.0245P)^2^+78.3731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3500
_reflns_number_total             4360
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-609.cif
_cod_data_source_block           2008src0992
_cod_depositor_comments
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Citation :
Fogg, Andrew and Callear, Samantha K. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/609)

More at:
http://ecrystals.chem.soton.ac.uk/609/
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_cod_original_cell_volume        954.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519891