Dinaphthoporphycenes: synthesis and nonlinear optical studies.
Sarma, Tridib; Panda, Pradeepta K.; Anusha, P. T.; Rao, S. Venugopal; Organic letters 13 (2011) 188–191; doi:10.1021/ol102378g

data_1501851
_publ_section_title
;
 Dinaphthoporphycenes: synthesis and nonlinear optical studies.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              188
_journal_page_last               191
_journal_paper_doi               10.1021/ol102378g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C26 H30 N2 O4'
_chemical_formula_weight         434.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 107.172(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            16
_cell_length_a                   24.668(2)
_cell_length_b                   17.4685(9)
_cell_length_c                   25.941(2)
_cell_measurement_temperature    293(2)
_cell_volume                     10680.0(14)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5587
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2237
_reflns_number_gt                2788
_reflns_number_total             5587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol102378g_si_001.cif
_cod_data_source_block           squeeze
_cod_original_cell_volume        10680.0(13)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               1501851