A Novel Coordination Mode for Pentalene in Trinuclear Chromium Complexes
Simon C. Jones; Tony Hascall; Alexander J. Norquist; Dermot O'Hare; Inorganic Chemistry 42 (2003) 7707–7709; doi:10.1021/ic0350887

data_4312639
_publ_section_title
;
 A Novel Coordination Mode for Pentalene in Trinuclear Chromium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7707
_journal_page_last               7709
_journal_paper_doi               10.1021/ic0350887
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C40 H56 Cr3 O1 '
_chemical_formula_sum            'C40 H56 Cr3 O'
_chemical_formula_weight         708.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             03-28-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                86.511(1)
_cell_angle_beta                 77.575(1)
_cell_angle_gamma                65.0582(8)
_cell_formula_units_Z            2
_cell_length_a                   10.6702(2)
_cell_length_b                   12.2604(2)
_cell_length_c                   16.0714(3)
_cell_measurement_reflns_used    7984
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1860.68(6)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15634
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' red e '
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       188.8(461)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4281
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001502
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
 49.7     47.6     38.8     9.91    -3.21    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1490
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4281
_reflns_number_total             8298
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic0350887si20031028_120255.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1860.70(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C40 H56 Cr3 O1 '
_cod_database_code               4312639