Arene C‒H Bond Coordination versus C‒H Bond Cleavage in Low-Valent Group 6 Carbonyl Pincer Complexes
de Aguiar, Sara R. M. M.; Stöger, Berthold; Pittenauer, Ernst; Allmaier, Günter; Veiros, Luis F.; Kirchner, Karl; Organometallics 35 (2016) 3032–; doi:10.1021/acs.organomet.6b00563

data_4088911
_publ_section_title
;
 Arene C--H Bond Coordination versus C--H Bond Cleavage in Low-Valent
 Group 6 Carbonyl Pincer Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3032
_journal_paper_doi               10.1021/acs.organomet.6b00563
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C23 H38 Cr N2 O3 P2'
_chemical_formula_weight         504.5
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'Jana2006 Version : 31/01/2016'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.8053(15)
_cell_length_b                   14.5306(18)
_cell_length_c                   29.999(4)
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      3.87
_cell_volume                     5146.0(11)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.024
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            67942
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.3024
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.11
_refine_ls_goodness_of_fit_ref   2.85
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    148
_refine_ls_number_parameters     284
_refine_ls_number_reflns         7559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.0395
_refine_ls_shift/su_mean         0.0056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                6231
_reflns_number_total             7559
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om6b00563_si_001.cif
_cod_data_source_block           Cr_PCP_CO_H_agostic
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5145.9(11)
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_original_formula_sum        'C23 H38 Cr1 N2 O3 P2'
_cod_database_code               4088911