C46H49BF15Mo
Green, S. J.; Coles, Simon J.; Malik, K.M. Abdul; Hursthouse, Michael B.; Crystal Structure Report Archive  (1995) 1037–; doi:

data_1519152
_publ_section_title
;
 C46H49BF15Mo
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1037
_journal_year                    1995
_chemical_formula_sum            'C48 H49 B F15 Mo'
_chemical_formula_weight         1017.62
_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                101.544(13)
_cell_angle_beta                 91.41(2)
_cell_angle_gamma                99.83(2)
_cell_formula_units_Z            2
_cell_length_a                   9.891(3)
_cell_length_b                   10.667(3)
_cell_length_c                   22.197(6)
_cell_measurement_temperature    140(2)
_cell_volume                     2256.7(11)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6744
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (R.H>Blessing, 1995, 1997)'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         5793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0535
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                5793
_reflns_number_total             6744
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1037.cif
_cod_data_source_block           95src294
_cod_depositor_comments
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Citation :
Green, S. J. and Coles, Simon J. and Malik, K.M. Abdul and 
Hursthouse, Michael B. (1995) University of Southampton, 
Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1037)

http://ecrystals.chem.soton.ac.uk/1037/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519152