A diamino-substituted carbodiphosphorane as strong C-donor and weak N-donor: isolation of monomeric trigonal-planar L·ZnCl<sub>2</sub>.
Kroll, Alexander; Steinert, Henning; Scharf, Lennart T.; Scherpf, Thorsten; Mallick, Bert; Gessner, Viktoria H.; Chemical communications (Cambridge, England) 56 (2020) 8051–8054; doi:10.1039/d0cc02496a

data_7126699
_publ_section_title
;
 A diamino-substituted carbodiphosphorane as strong C-donor and weak
 N-donor: isolation of monomeric trigonal-planar
 L&#x00B7;ZnCl<sub>2</sub>.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8051
_journal_page_last               8054
_journal_paper_doi               10.1039/d0cc02496a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C35 H40 Cl2 N2 P2 Zn'
_chemical_formula_sum            'C35 H40 Cl2 N2 P2 Zn'
_chemical_formula_weight         686.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.8830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.10050(10)
_cell_length_b                   18.2003(2)
_cell_length_c                   18.2051(2)
_cell_measurement_reflns_used    15753
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.9420
_cell_measurement_theta_min      3.4260
_cell_volume                     3322.56(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25646
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.390
_diffrn_reflns_theta_min         3.446
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0369P)^2^+1.9714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6258
_reflns_number_total             6879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02496a2.cif
_cod_data_source_block           ak-056
_cod_depositor_comments
'Adding full bibliography for 7126695--7126700.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126699
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              70896
_shelx_hkl_checksum              7090