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_7126700
_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         'C41 H47 N2 O3 P2 Rh'
_chemical_formula_sum            'C41 H47 N2 O3 P2 Rh'
_chemical_formula_weight         780.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                88.8630(10)
_cell_angle_beta                 89.7720(10)
_cell_angle_gamma                77.8600(10)
_cell_formula_units_Z            4
_cell_length_a                   14.0618(2)
_cell_length_b                   16.9278(3)
_cell_length_c                   19.7394(3)
_cell_measurement_reflns_used    29583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.7190
_cell_measurement_theta_min      3.7260
_cell_volume                     4592.69(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_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 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29512
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.144
_diffrn_reflns_theta_min         3.215
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.922
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         29512
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+3.1721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27267
_reflns_number_total             29512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02496a2.cif
_cod_data_source_block           AK-030_twin1_hklf5_sq_pl_sq
_cod_depositor_comments
;
Adding full bibliography for 7126695--7126700.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C82 H94 N4 O6 P4 Rh2'
_cod_original_formula_weight         1561.31
_cod_original_formula_moiety         'C82 H94 N4 O6 P4 Rh2'
_cod_original_formula_units_Z            2
_cod_database_code               7126700
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              9237
_shelx_hkl_checksum              75512
_shelx_fab_checksum              39065