The (Ph)2nacnac Ligand in Organochromium Chemistry
MacAdams, Leonard A.; Kim, Woo-Kyu; Liable-Sands, Louise M.; Guzei, Ilia A.; Rheingold, Arnold L.; Theopold, Klaus H.; Organometallics 21 (2002) 952–; doi:10.1021/om010857k

data_4076652
_publ_section_title
;
 The (Ph)2nacnac Ligand in Organochromium Chemistry
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              952
_journal_paper_doi               10.1021/om010857k
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C34 H34 Cl Cr N4'
_chemical_formula_weight         586.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                73.9512(6)
_cell_angle_beta                 83.5156(2)
_cell_angle_gamma                82.8597(6)
_cell_formula_units_Z            4
_cell_length_a                   9.23610(2)
_cell_length_b                   17.7197(2)
_cell_length_c                   19.1786(3)
_cell_measurement_temperature    198(2)
_cell_volume                     2982.89(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17368
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.503
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.008
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_obs          0.0713
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2201
_refine_ls_wR_factor_obs         0.1749
_reflns_number_observed          6551
_reflns_number_total             11132
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om010857k.cif
_cod_data_source_block           len05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] 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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2982.86(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076652