Ethylene oligomerisation chromium catalysts with unsymmetrical PCNP ligands.
Blann, Kevin; Bollmann, Annette; Brown, Gavin M.; Dixon, John T.; Elsegood, Mark R. J.; Raw, Christopher R.; Smith, Martin B.; Tenza, Kenny; Willemse, J. Alexander; Zweni, Pumza; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4345–4354; doi:10.1039/d1dt00287b

data_7706826
_publ_section_title
;
 Ethylene oligomerisation chromium catalysts with unsymmetrical PCNP
 ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4345
_journal_page_last               4354
_journal_paper_doi               10.1039/d1dt00287b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C40 H31 Cr N O4 P2, C H2 Cl2'
_chemical_formula_sum            'C41 H33 Cl2 Cr N O4 P2'
_chemical_formula_weight         788.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3296(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7908(3)
_cell_length_b                   17.7337(6)
_cell_length_c                   21.6935(7)
_cell_measurement_reflns_used    16106
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.23
_cell_volume                     3716.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_min         1.491
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G. M., (2007)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1624
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/dichloromethane'
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11308
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0436P)^2^+1.2320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9699
_reflns_number_total             11308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00287b1.cif
_cod_data_source_block           7_CH2CL2
_cod_depositor_comments
'Adding full bibliography for 7706823--7706826.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706826
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.823
_shelx_res_checksum              95
_shelx_hkl_checksum              92072