[Bis(3-aminopropyl)phenylphosphine-<i>N</i>,<i>P</i>]tetracarbonylmolybdenum(0)
Hursthouse, M. B.; Malik, K. M. A.; Beckett, M. A.; Acta Crystallographica Section C 51 (1995) 2480–2482; doi:10.1107/S0108270195007426

data_2004221
_publ_section_title
'[Bis(3-aminopropyl)phenylphosphine-<i>N</i>,<i>P</i>]tetracarbonylmolybdenum(0)'
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2480
_journal_page_last               2482
_journal_paper_doi               10.1107/S0108270195007426
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         C~16~H~21~MoN~2~O~4~P
_chemical_formula_sum            'C16 H21 Mo N2 O4 P'
_chemical_formula_weight         432.26
_chemical_name_systematic
;
Tetracarbonylbis(3-aminopropyl)phenylphosphinemolybdenum(0)
;
_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'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.479(4)
_cell_length_b                   14.511(5)
_cell_length_c                   14.389(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      2.83
_cell_volume                     3858.4(19)
_computing_cell_refinement       'REFINE (Pflugrath & Messerschmidt, 1989)'
_computing_data_collection       'MADONL (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'FAST area detector'
_diffrn_measurement_method
'For method see Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.1289
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23240
_diffrn_reflns_theta_max         29.75
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.653
_refine_ls_goodness_of_fit_obs   0.617
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.653
_refine_ls_restrained_S_obs      0.617
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_obs          0.0362
_refine_ls_shift/esd_max         -0.405
_refine_ls_shift/esd_mean        0.016
_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         0.1275
_refine_ls_wR_factor_obs         0.0858
_reflns_number_observed          2588
_reflns_number_total             4987
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1007.cif
_cod_data_source_block           91no07
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C16 H21 Mo1 N2 O4 P1'
_cod_database_code               2004221