Reversible CO2 binding triggered by metal‒ligand cooperation in a rhenium(i) PNP pincer-type complex and the reaction with dihydrogen
Vogt, Matthias; Nerush, Alexander; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David; Chemical Science 5 (2014) 2043–; doi:10.1039/c4sc00130c

data_1514281
_publ_section_title
;
 Reversible CO2 binding triggered by metal--ligand cooperation in a
 rhenium(i) PNP pincer-type complex and the reaction with dihydrogen
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              2043
_journal_paper_doi               10.1039/c4sc00130c
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C26 H42 N O4 P2 Re, C H2 Cl2'
_chemical_formula_sum            'C27 H44 Cl2 N O4 P2 Re'
_chemical_formula_weight         765.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.8330(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.23210(10)
_cell_length_b                   15.70480(10)
_cell_length_c                   16.7382(2)
_cell_measurement_reflns_used    9124
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.00
_cell_volume                     3156.70(5)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package Nonius'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altmore et al, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Omega and phi 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  0.057
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8863
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    4.152
_exptl_absorpt_correction_T_max  0.8193
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.512
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+5.4269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                7051
_reflns_number_total             8863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00130c2.cif
_cod_data_source_block           m1370a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514281