<i>trans</i>-[(Mo~6~Cl~8~)(C~7~H~7~)~4~{P(<i>n</i>-C~4~H~9~)~3~}~2~] and <i>trans</i>-[(Mo~6~Cl~8~)(C~8~H~5~)~4~{P(<i>n</i>-C~5~H~11~)~3~}~2~].2C~7~H~8~
Yamagata, Tsuneaki; Okiyama, Hiroshi; Imoto, Hideo; Saito, Taro; Acta Crystallographica Section C 53 (1997) 859–862; doi:10.1107/S0108270197002266

data_2006309
_publ_section_title
;<i>trans</i>-[(Mo~6~Cl~8~)(C~7~H~7~)~4~{P(<i>n</i>-C~4~H~9~)~3~}~2~] and
 <i>trans</i>-[(Mo~6~Cl~8~)(C~8~H~5~)~4~{P(<i>n</i>-C~5~H~11~)~3~}~2~].2C~7~H~8~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              859
_journal_page_last               862
_journal_paper_doi               10.1107/S0108270197002266
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[(Mo6 Cl8)(C7 H7)4 (C12 H27 P)2]'
_chemical_formula_moiety         '[(Mo6 Cl8)(C7 H7)4 {P(C4 H9)3}2]'
_chemical_formula_structural     '(Mo6 Cl8) (C H2 C6 H5)4 (P (C4 H9)3 )2'
_chemical_formula_sum            'C52 H82 Cl8 Mo6 P2'
_chemical_formula_weight         1628.43
_chemical_name_systematic
;
trans-Bis(tributylphosphine-1\kP)-tetra(benzyl-1\kC)-octa-
\m3-chloro-octahedro-hexamolybdenum(12 Mo-Mo)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Int. Tables Vol IV Tables 2.2B'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.14(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2.00
_cell_length_a                   10.033(9)
_cell_length_b                   20.540(18)
_cell_length_c                   15.464(17)
_cell_measurement_reflns_used    59
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      12.21
_cell_measurement_theta_min      8.86
_cell_volume                     3178(5)
_computing_cell_refinement       AFD
_computing_data_collection       'AFD (Rigaku Corporation, 1985)'
_computing_data_reduction        AFD
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'ANYBLK (Imoto, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Rigaku_AFC4R
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Rigaku_rotating_anode
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7721
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'deep orange red'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624.0
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.930
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2556
_refine_ls_R_factor_obs          .0620
_refine_ls_shift/esd_max         0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0452
_reflns_number_observed          2556
_reflns_number_total             7314
_reflns_observed_criterion       refl_observed_if_F_>_4.0_sigma(F)
_cod_data_source_file            fr1022.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006309