Carbonyl(η^4^-1,3-cyclohexadiene)[(η^5^,κ<i>N</i>)-2-methylaminoethylcyclopentadienyl]molybdenum(II) Hexafluorophosphate
Wang, T.-F.; Wen, Y.-S.; Acta Crystallographica Section C 52 (1996) 525–526; doi:10.1107/S0108270195010328

data_2004611
_publ_section_title
;Carbonyl(\h^4^-1,3-cyclohexadiene)[(\h^5^,\k<i>N</i>)-2-methylaminoethylcyclopentadienyl]molybdenum(II)
 Hexafluorophosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              525
_journal_page_last               526
_journal_paper_doi               10.1107/S0108270195010328
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo (C8 H12 N1)(C6 H8)(C1 O1)] P1 F6'
_chemical_formula_moiety         'C15 H20 Mo1 N1 O1 , P1 F6'
_chemical_formula_sum            'C15 H20 F6 Mo N O P'
_chemical_formula_weight         471.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 99.58(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5234(20)
_cell_length_b                   14.528(5)
_cell_length_c                   12.913(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.54
_cell_measurement_theta_min      7.43
_cell_volume                     1761.7(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2449
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.9677
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.73
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     306
_refine_ls_number_reflns         2026
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.101
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2026
_reflns_number_total             2290
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            hu1051.cif
_cod_data_source_block           hu1051a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~)]' 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~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1761.6(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H20 F6 Mo1 N1 O1 P1'
_cod_database_code               2004611