Pentacarbonyl(<i>N</i>,<i>N</i>-dimethylbenzylamine)tungsten
Mahmud, Tariq; Iqbal, Javed; Irshad, Muhammad; Elsegood, Mark R. J.; McKee, Vickie; Acta Crystallographica Section E 61 (2005) m1789–m1791; doi:10.1107/S1600536805025560

data_2206707
_publ_section_title
;
 Pentacarbonyl(<i>N</i>,<i>N</i>-dimethylbenzylamine)tungsten
;
_journal_coeditor_code           HG6224
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1789
_journal_page_last               m1791
_journal_paper_doi               10.1107/S1600536805025560
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[W (C9 H13 N) (C O)5]'
_chemical_formula_moiety         'C14 H13 N O5 W'
_chemical_formula_sum            'C14 H13 N O5 W'
_chemical_formula_weight         459.10
_chemical_name_systematic
;
(N,N-dimethylbenzylamine)pentacarbonyltungsten
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7829(11)
_cell_length_b                   12.5247(10)
_cell_length_c                   18.2985(14)
_cell_measurement_reflns_used    4675
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.46
_cell_volume                     3158.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18147
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.332
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.853
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0125P)^2^+14.4005P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                2534
_reflns_number_total             3870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6224.cif
_cod_data_source_block           I
_cod_database_code               2206707
_cod_database_fobs_code          2206707