A neutral analogue of a phosphamethine cyanine
Cicač-Hudi, Mario; Kaaz, Manuel; Birchall, Nicholas; Nieger, Martin; Gudat, Dietrich; Dalton Transactions  (2022) –; doi:10.1039/D2DT00837H

data_7710080
_publ_section_title
;
 A neutral analogue of a phosphamethine cyanine
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00837H
_journal_year                    2022
_chemical_formula_moiety         'C31 H44 B N4 P'
_chemical_formula_sum            'C31 H44 B N4 P'
_chemical_formula_weight         514.48
_chemical_name_systematic
1,3-bis(2,6-diisopropylphenyl)-2-((1,3-dimethyl-1,3-dihydro-2H-imidazol-2-ylidene)phosphaneyl)-2,3-dihydro-1H-1,3,2-diazaborole
_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-2014/7
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.993(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1468(5)
_cell_length_b                   12.2571(5)
_cell_length_c                   19.3695(7)
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      1.58
_cell_volume                     3053.1(2)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24668
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.583
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.209
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0696P)^2^+2.6974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3686
_reflns_number_total             6277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00837h2.cif
_cod_data_source_block           g594a_mn
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710080
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              51296
_shelx_hkl_checksum              12653