Low valent chromium complexes bearing N,O-chelating pyridyl-enolate ligands [OC(Bu^t^)(=2-CHN~5~H~3~Me-x)]^-^ (x = 3-6)
Gibson, Vernon C.; Newton, Claire; Redshaw, Carl; Solan, Gregory A.; White, Andrew J. P.; Williams, David J.; Dalton Transactions  (2003) 4612–4617; doi:10.1039/b308881m

data_7013486
_publ_section_title
;
 Low valent chromium complexes bearing N,O-chelating pyridyl-enolate
 ligands [OC(Bu^t^)(=2-CHN~5~H~3~Me-x)]^-^ (x = 3-6)
;
_journal_coden_ASTM              DTARAF
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4612
_journal_page_last               4617
_journal_paper_doi               10.1039/b308881m
_journal_year                    2003
_chemical_formula_sum            'C36 H48 Cr N3 O3'
_chemical_formula_weight         622.77
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.642(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.419(2)
_cell_length_b                   19.285(4)
_cell_length_c                   16.146(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      11.13
_cell_volume                     3524.0(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5208
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.59
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.4425
_exptl_absorpt_correction_type   'Face-indexed numerical'
_exptl_crystal_colour            Orange/red
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       'platy prisms'
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00021(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_obs          0.0652
_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^)+(0.0693P)^2^+1.9167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1791
_refine_ls_wR_factor_obs         0.1424
_reflns_number_observed          3100
_reflns_number_total             5177
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b308881m.txt
_cod_data_source_block           Compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+1.9167P] 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^)+(0.0693P)^2^+1.9167P] 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        3524.1(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C36 H48 N3 O3 Cr'
_cod_database_code               7013486