Iron and chromium complexes containing tridentate chelates based on nacnac and imino- and methyl-pyridine components: triggering C-x bond formation.
Morris, Wesley D.; Wolczanski, Peter T.; Sutter, Jörg; Meyer, Karsten; Cundari, Thomas R.; Lobkovsky, Emil B.; Inorganic chemistry 53 (2014) 7467–7484; doi:10.1021/ic500807y

data_4340450
_publ_section_title
;
 Iron and chromium complexes containing tridentate chelates based on
 nacnac and imino- and methyl-pyridine components: triggering C-x bond
 formation.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7467
_journal_page_last               7484
_journal_paper_doi               10.1021/ic500807y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C27 H29 Cr N3 O4, 2(C6 H6)'
_chemical_formula_sum            'C39 H41 Cr N3 O4'
_chemical_formula_weight         667.75
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.047(2)
_cell_angle_beta                 102.152(3)
_cell_angle_gamma                107.505(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6836(7)
_cell_length_b                   13.1687(9)
_cell_length_c                   14.8173(10)
_cell_measurement_reflns_used    9168
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.36
_cell_volume                     1726.2(2)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28882
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_correction_T_min  0.8344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.6802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                7564
_reflns_number_total             8479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500807y_si_002.cif
_cod_data_source_block           wm9_6-Cr(iPr)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340444--4340453.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340450