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_4077768
_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            'C14 H14 Cr2 O4 P2'
_chemical_formula_weight         412.19
_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                 109.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.156(3)
_cell_length_b                   23.050(5)
_cell_length_c                   15.818(3)
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.23
_cell_volume                     4864(2)
_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(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19334
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       route
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                6291
_reflns_number_total             9291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990098u.cif
_cod_data_source_block           fin
_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_cell_volume        4864.2(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077768