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_4077767
_publ_section_title
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 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;
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_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 H13 Cr2 O4 P'
_chemical_formula_weight         380.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2520(15)
_cell_length_b                   16.144(3)
_cell_length_c                   12.733(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1490.7(5)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_molecular_graphics    SIEMENS-XP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'STOE STADI4'
_diffrn_measurement_method       omega-scan
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3290
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.52
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.4861
_exptl_absorpt_correction_T_min  0.3946
_exptl_absorpt_correction_type   'Psi-scans (11)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    'riding (exept H1,H2)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_obs          0.0246
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.5169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0694
_refine_ls_wR_factor_obs         0.0640
_reflns_number_observed          1517
_reflns_number_total             1722
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990098u.cif
_cod_data_source_block           bag
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.5169P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0286P)^2^+0.5169P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4077767