Multidentate 2-pyridyl-phosphine ligands - towards ligand tuning and chirality.
Hanf, S.; García-Rodríguez, R; Feldmann, S.; Bond, A. D.; Hey-Hawkins, E; Wright, D. S.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 814–824; doi:10.1039/c6dt04390a

data_7041352
_publ_section_title
;
 Multidentate 2-pyridyl-phosphine ligands - towards ligand tuning and
 chirality.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              814
_journal_page_last               824
_journal_paper_doi               10.1039/c6dt04390a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C40 H60 Cl6 Li6 N6 O4 P2'
_chemical_formula_sum            'C40 H60 Cl6 Li6 N6 O4 P2'
_chemical_formula_weight         1005.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-22 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.4860(14)
_cell_angle_beta                 99.1063(14)
_cell_angle_gamma                115.1390(13)
_cell_formula_units_Z            1
_cell_length_a                   10.9913(3)
_cell_length_b                   11.7487(3)
_cell_length_c                   12.2632(4)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.61
_cell_measurement_theta_min      3.94
_cell_volume                     1312.84(7)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36815
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.733
_diffrn_reflns_theta_max         66.733
_diffrn_reflns_theta_min         3.936
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+1.7735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3711
_reflns_number_total             4628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04390a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041350--7041357.cif.'
_cod_database_code               7041352
_cambridge_user_name             'Schirin Hanf'
_cambridge_user_crsid            sh811
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SH142
_cambridge_data_id               DW_B1_0137
_shelx_estimated_absorpt_t_min   0.631
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              88147