<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_2006310
_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)(C8 H5)4 (C15 H33 P)2], 2C7 H8'
_chemical_formula_moiety         'C62 H86 Mo6 Cl8 P2, 2(C7 H8)'
_chemical_formula_structural     '[(Mo6 Cl8)(C8 H5)4 (C15 H33 P)2], 2C7 H8'
_chemical_formula_sum            'C76 H102 Cl8 Mo6 P2'
_chemical_formula_weight         1936.86
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.241(6)
_cell_length_b                   10.9620(10)
_cell_length_c                   15.180(2)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      9.27
_cell_volume                     4151.0(12)
_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, Ver. 2.6j)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_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  0.04
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9915
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.205
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         3450
_refine_ls_R_factor_obs          .0570
_refine_ls_shift/esd_max         0.0001
_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         .0451
_reflns_number_observed          3450
_reflns_number_total             9550
_reflns_observed_criterion       F_>_4_sigma(F)
_cod_data_source_file            fr1022.cif
_cod_data_source_block           II
_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_cell_volume        4151.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006310