Coordination behaviour of a hybrid phosphinoguanidine ligand
Leitner, Zdeněk; Císařová, Ivana; Štěpnička, Petr; New Journal of Chemistry 46 (2022) 1060–1071; doi:10.1039/D1NJ05237C

data_7061096
_publ_section_title
;
 Coordination behaviour of a hybrid phosphinoguanidine ligand
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1060
_journal_page_last               1071
_journal_paper_doi               10.1039/D1NJ05237C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C50 H62 Cl2 N6 P2 Pd, 2Cl, C3 H6 O'
_chemical_formula_sum            'C53 H68 Cl4 N6 O P2 Pd'
_chemical_formula_weight         1115.27
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.7950(10)
_cell_angle_gamma                90
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_cell_length_c                   19.5743(8)
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_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.53
_cell_volume                     5495.2(4)
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_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0368
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+3.8492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0652
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7061094--7061104.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061096
_shelx_shelxl_version_number     2017/1
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_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              46174