Carbon Dioxide Hydrogenation Catalysed by Well-defined Mn(I) PNP Pincer Hydride Complexes
Bertini, Federica; Glatz, Mathias; Gorgas, Nikolaus; Stoeger, Berthold; Peruzzini, Maurizio; Veiros, Luis Filipe F.; Kirchner, Karl; Gonsalvi, Luca; Chem. Sci.  (2017) –; doi:10.1039/C7SC00209B

data_1545987
_publ_section_title
;
 Carbon Dioxide Hydrogenation Catalysed by Well-defined Mn(I) PNP Pincer
 Hydride Complexes
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC00209B
_journal_year                    2017
_chemical_formula_sum            'C59 H39 Br4 N7 Zn'
_chemical_formula_weight         1230.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc536xc
_audit_creation_method           SHELXL
_audit_update_record
;
2000-11-05 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 120.09(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   25.037(9)
_cell_length_b                   9.5860(10)
_cell_length_c                   24.537(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5095(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3443
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.666
_exptl_absorpt_correction_type   'empirical - DIFABS'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             2448
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.953
_refine_ls_goodness_of_fit_obs   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_obs          0.0920
_refine_ls_shift/esd_max         -0.160
_refine_ls_shift/esd_mean        0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2424
_refine_ls_wR_factor_obs         0.1958
_reflns_number_observed          1646
_reflns_number_total             3443
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c7sc00209b2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        5095.4(23)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1545987