(Acetonitrile-<i>N</i>)trichloro(η^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)molybdenum(IV)
Scheer, Manfred; Jones, Peter G.; Acta Crystallographica Section C 53 (1997) 1198–1199; doi:10.1107/S0108270197005313

data_2006489
_publ_section_title
(Acetonitrile-<i>N</i>)trichloro(\h^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)molybdenum(IV)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1198
_journal_page_last               1199
_journal_paper_doi               10.1107/S0108270197005313
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C15 H24 Cl3 Mo N'
_chemical_formula_weight         420.64
_chemical_name_systematic
;
 (Acetonitrilo)(\h^5^-1,3-di-t-butylcyclopentadienyl)trichloromolybdenum(IV)
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.840(4)
_cell_length_b                   10.859(3)
_cell_length_c                   10.039(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.0
_cell_volume                     1835.8(8)
_computing_cell_refinement       'P3 software'
_computing_data_collection       'P3 software (Nicolet, 1987)'
_computing_data_reduction        'XDISK (Nicolet, 1987)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3627
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   'Psi-scans (program XEMP; Nicolet, 1987)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       equidimensional
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.339
_refine_ls_abs_structure_details
'Flack (1983), number of Friedel pairs = 1086'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_hydrogen_treatment    'Methyl H atoms rigid, other H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_restrained_S_obs      1.127
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_obs          .0173
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0217P)^2^+1.2752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0435
_refine_ls_wR_factor_obs         .0433
_reflns_number_observed          2156
_reflns_number_total             2185
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1323.cif
_cod_data_source_block           umbo
_cod_original_formula_sum        '[Mo Cl3 (C13 H21 ) (C2 H3 N )]'
_cod_database_code               2006489