Reactivity of acryloyl chloride towards the anion [Cp2(CO)4Mo2(μ-PPhH)]−; synthesis of an unusual phosphaalkene
Davies, John E.; Mays, Martin J.; Raithby, Paul R.; Woods, Anthony D.; Chemical Communications  (1999) 2455–; doi:10.1039/a907915g

data_7110737
_publ_section_title
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 Reactivity of acryloyl chloride towards the anion
 [Cp2(CO)4Mo2(\m-PPhH)]&#x2212;; synthesis of an unusual phosphaalkene
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2455
_journal_paper_doi               10.1039/a907915g
_journal_year                    1999
_chemical_formula_sum            'C22 H19 Mo2 O4 P'
_chemical_formula_weight         570.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.278(3)
_cell_length_b                   14.908(6)
_cell_length_c                   16.694(6)
_cell_measurement_temperature    180(2)
_cell_volume                     2057.4(13)
_computing_cell_refinement       'Rigaku control software'
_computing_data_collection       'Rigaku control software'
_computing_data_reduction        Texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R '
_diffrn_measurement_method       'omega/2 theta '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5467
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   'Psi scans'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.753
_refine_diff_density_min         -2.112
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0538
_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^)+(0.1163P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                2960
_reflns_number_total             3631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907915gsup1.cif
_cod_data_source_block           mm9904
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110737