Rh(i) and Ru(ii) phosphaamidine and phosphaguanidine (1,3-P,N) complexes and their activity for CO<sub>2</sub> hydrogenation.
Kandel, Ramjee; Schatte, Gabriele; Jessop, Philip G.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12512–12521; doi:10.1039/c9dt00602h

data_7700596
_publ_section_title
;
 Rh(i) and Ru(ii) phosphaamidine and phosphaguanidine (1,3-P,N) complexes
 and their activity for CO<sub>2</sub> hydrogenation.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12512
_journal_page_last               12521
_journal_paper_doi               10.1039/c9dt00602h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C22 H35 Cl2 N2 O2 P Ru S2'
_chemical_formula_sum            'C22 H35 Cl2 N2 O2 P Ru S2'
_chemical_formula_weight         626.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-2014 template'
_audit_update_record
;
2017-12-10 deposited with the CCDC.    2019-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9190(4)
_cell_length_b                   8.78640(10)
_cell_length_c                   15.0358(2)
_cell_measurement_reflns_used    9358
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.514
_cell_volume                     2763.62(7)
_computing_cell_refinement
;Saint V8.37A and SADABS V2016/2 (Apex3 v2016.5-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10.
;
_computing_data_collection       ' APEX2 software package v2008 (Bruker AXS)'
_computing_data_reduction
;Saint V8.37A and SADABS V2016/2 (Apex3 v2016.5-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10. 
;
_computing_molecular_graphics    'XP (SHELXTL-NT v6.14, Bruker AXS)'
_computing_structure_refinement
; SHELXL-2014/7 (Sheldrick, 2014).G. M. Sheldrick, Acta Cryst. 2008,
  A64, 112--122.
;
_computing_structure_solution
; SHELXT-2014 (Sheldrick, 2014). G. M. Sheldrick, Acta Cryst. 2015, A71,
  3-8.
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD (Bruker AXS)'
_diffrn_measurement_method       'CCD rotation images, \f and \w scans'
_diffrn_radiation_monochromator  'horizontal mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21039
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.989
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'Bruker AXS K780, fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2 (Apex3, Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   0.7462
_exptl_transmission_factor_min   0.6897
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 2836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         7941
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0544
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.800
_reflns_number_gt                7144
_reflns_number_total             7941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00602h2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7700596--7700600.cif.'
_cod_database_code               7700596
_shelx_res_checksum              11692