Expanding the Subporphyrazine chromophore by conjugation of phenylene and vinylene substituents: Rainbow SubPzs.
Caballero, Esmeralda; Guzman, David; Torres, Tomás; Rodriguez-Morgade, M Salome; The Journal of organic chemistry  (2019) –; doi:10.1021/acs.joc.9b02658

data_4037788
_publ_section_title
;
 Expanding the Subporphyrazine chromophore by conjugation of phenylene and
 vinylene substituents: Rainbow SubPzs.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02658
_journal_year                    2019
_chemical_formula_sum            'C95.5 H58 B N6 O'
_chemical_formula_weight         1316.29
_chemical_name_common            DGR-328A_200K
_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
_cell_angle_alpha                90
_cell_angle_beta                 96.738(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.030(2)
_cell_length_b                   36.178(4)
_cell_length_c                   30.846(3)
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      17.3166
_cell_measurement_theta_min      2.2310
_cell_volume                     24415(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2451
_diffrn_reflns_av_unetI/netI     0.1393
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            254077
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.80
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.042
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_diffrn    0.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.096
_refine_diff_density_max         2.377
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1777
_refine_ls_number_reflns         25465
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.403
_refine_ls_R_factor_all          0.3200
_refine_ls_R_factor_gt           0.2100
_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^)+(0.3000P)^2^+2.8900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5116
_refine_ls_wR_factor_ref         0.5797
_reflns_number_gt                11720
_reflns_number_total             25465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02658_si_002.cif
_cod_data_source_block           8_02187
_cod_original_cell_volume        24415.(4)
_cod_original_formula_sum        'C95.50 H58 B N6 O'
_cod_database_code               4037788
_shelx_res_checksum              96681
_shelx_hkl_checksum              77289