Tetracarbonyl[2-(diphenylphosphino)aniline-<i>N</i>,<i>P</i>]molybdenum(0)
Dahlenburg, Lutz; Herbst, Konrad; Liehr, Günter; Acta Crystallographica Section C 53 (1997) 1545–1547; doi:10.1107/S0108270197007518

data_2006730
_publ_section_title
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 Tetracarbonyl[2-(diphenylphosphino)aniline-<i>N</i>,<i>P</i>]molybdenum(0)
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1545
_journal_page_last               1547
_journal_paper_doi               10.1107/S0108270197007518
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mo (C O)4 (C18 H16 N P)]'
_chemical_formula_sum            'C22 H16 Mo N O4 P'
_chemical_formula_weight         485.27
_chemical_name_systematic
;
 (1-Amino-2-diphenylphosphinobenzene)tetracarbonylmolybdenum(0)
;
_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-93 (Sheldrick, 1993)'
_cell_angle_alpha                75.780(10)
_cell_angle_beta                 85.900(10)
_cell_angle_gamma                84.420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.157(3)
_cell_length_b                   10.815(3)
_cell_length_c                   10.855(4)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      16
_cell_volume                     1035.9(6)
_computing_cell_refinement       'local diffractometer software'
_computing_data_collection       'local diffractometer software (Gomm, 1993)'
_computing_data_reduction        'local diffractometer software'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Philips PW1100 diffractometer (locally updated; Gomm, 1993)
;
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8172
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.776
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.129
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_obs          .029
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.058
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          3680
_reflns_number_total             4086
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1116.cif
_cod_data_source_block           herb10
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(Fo^2^)' 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^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2006730