Nucleophilic addition of phosphorus(iii) derivatives to squaraines: colorimetric detection of transition metal-mediated or thermal reversion
Bacher, Emily P.; Lepore, Antonio J.; Pena-Romero, Deisy; Smith, Bradley D.; Ashfeld, Brandon L.; Chemical Communications  (2019) –; doi:10.1039/C9CC01243E

data_7123060
_publ_section_title
;
 Nucleophilic addition of phosphorus(iii) derivatives to squaraines:
 colorimetric detection of transition metal-mediated or thermal reversion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01243E
_journal_year                    2019
_chemical_formula_moiety         'C34 H49 Cl6 N2 O2 P'
_chemical_formula_sum            'C34 H49 Cl6 N2 O2 P'
_chemical_formula_weight         761.42
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-07 deposited with the CCDC.    2019-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.4550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7361(9)
_cell_length_b                   17.3444(12)
_cell_length_c                   17.9512(12)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.17
_cell_volume                     3911.5(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79652
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         1.643
_exptl_absorpt_coefficient_mu    0.512
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.050
_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     413
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0539P)^2^+1.4730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6488
_reflns_number_total             8013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01243e2.cif
_cod_data_source_block           AL6NMe2Aniline
_cod_database_code               7123060
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84803