Unusual Reactivity of a Cr2P2Tetrahedral Complex toward Superhydride; Formation of [{CpCr(CO)2}2(μ-PH2)x(μ-H)2-x] (x= 1 and 2) and [\λangle {CpCr(CO)2}2(μ-PH)〉{(CpCr)2(μ,η1:η1:η5:η5-P5)}]†
Sekar, Perumal; Scheer, Manfred; Voigt, Andreas; Kirmse, Reinhard; Organometallics 18 (1999) 2833–; doi:10.1021/om990098u

data_4077769
_publ_section_title
;
 Unusual Reactivity of a Cr2P2Tetrahedral Complex toward Superhydride;
 Formation of [{CpCr(CO)2}2(\m-PH2)x(\m-H)2-x] (x= 1 and 2) and [\\langle
 {CpCr(CO)2}2(\m-PH)\\rangle {(CpCr)2(\m,\h1:\h1:\h5:\h5-P5)}]&#x2020;
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2833
_journal_paper_doi               10.1021/om990098u
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C31 H29 Cr4 O4 P6'
_chemical_formula_weight         859.36
_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                 97.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.077(2)
_cell_length_b                   14.895(3)
_cell_length_c                   22.571(5)
_cell_measurement_reflns_used    377
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.28
_cell_volume                     3357.4(12)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    SIEMENS-XP
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_sigmaI/netI    0.1981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7920
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                1672
_reflns_number_total             3374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990098u.cif
_cod_data_source_block           sek
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077769