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_4088912
_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 Mo N2 O3 P2'
_chemical_formula_weight         548.5
_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                   12.0638(12)
_cell_length_b                   14.3453(14)
_cell_length_c                   30.102(3)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100
_cell_measurement_theta_max      37.8
_cell_measurement_theta_min      2.9
_cell_volume                     5209.4(9)
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            103733
_diffrn_reflns_theta_full        37.88
_diffrn_reflns_theta_max         37.88
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    1.3986
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.03
_refine_ls_goodness_of_fit_ref   1.94
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    148
_refine_ls_number_parameters     284
_refine_ls_number_reflns         14040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.0381
_refine_ls_shift/su_mean         0.0055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                12130
_reflns_number_total             14040
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om6b00563_si_001.cif
_cod_data_source_block           Mo_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_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_original_formula_sum        'C23 H38 Mo1 N2 O3 P2'
_cod_database_code               4088912