Tricarbonylbis(1,2,3-triphenyl-1,3-diazaallyl)tungsten(IV)
Abboud, Khalil A.; He, Yingxia; McElwee-White, Lisa; Acta Crystallographica Section C 55 (1999) IUC9900032–; doi:10.1107/S0108270199099679

data_2008410
_publ_section_title
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 Tricarbonylbis(1,2,3-triphenyl-1,3-diazaallyl)tungsten(IV)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900032
_journal_paper_doi               10.1107/S0108270199099679
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[W (C19 H15 N2)2 (C O)3]'
_chemical_formula_sum            'C41 H30 N4 O3 W'
_chemical_formula_weight         810.54
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.5010(10)
_cell_angle_beta                 74.8620(10)
_cell_angle_gamma                64.4740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.19500(10)
_cell_length_b                   10.21640(10)
_cell_length_c                   19.31720(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1730.53(3)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1995)'
_computing_data_collection       'SMART, (Siemens, 1995)'
_computing_data_reduction        'SHELXTL5, (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL5
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Siemens SMART platform/CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12164
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    3.382
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   'Empirical (SADABS; Blessing 1995)'
_exptl_crystal_colour            Orange--red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.78
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0144P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                6871
_reflns_number_total             7682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qb0073.cif
_cod_data_source_block           qb0073
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0144P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0144P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1730.56(2)
_cod_database_code               2008410