Chromatographically separable ruffled non-planar isomeric octaalkylporphycenes: consequences of unsymmetrical substitution upon structure and photophysical properties
Pati, Narendra N.; Sahoo, Sameeta; Sahoo, Sipra S.; Banerjee, Dipanjan; Rao, S. Venugopal; Panda, Pradeepta K.; New Journal of Chemistry 44 (2020) 9616–9620; doi:10.1039/D0NJ01744B

data_7059646
_publ_section_title
;
 Chromatographically separable ruffled non-planar isomeric
 octaalkylporphycenes: consequences of unsymmetrical substitution upon
 structure and photophysical properties
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9616
_journal_page_last               9620
_journal_paper_doi               10.1039/D0NJ01744B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C32 H38 N4'
_chemical_formula_sum            'C32 H38 N4'
_chemical_formula_weight         478.66
_chemical_name_common            porphycene
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-10 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                109.612(2)
_cell_angle_beta                 98.619(2)
_cell_angle_gamma                98.654(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7208(5)
_cell_length_b                   11.1760(5)
_cell_length_c                   11.7946(6)
_cell_measurement_reflns_used    4722
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.92
_cell_volume                     1285.22(11)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26332
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.473
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0610
_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^)+(0.1000P)^2^+0.3358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2991
_reflns_number_total             4871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01744b2.cif
_cod_data_source_block           ttetmpc
_cod_depositor_comments
;Adding full bibliography for 7059645--7059646.cif.

 Adding full bibliography for 7059645--7059646.cif.
;
_cod_database_code               7059646
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61651