Synthesis and structure-property relationships of phthalimide and naphthalimide based organic π-conjugated small molecules.
Payne, Abby-Jo; Hendsbee, Arthur D.; McAfee, Seth M.; Paul, Devproshad K.; Karan, Kunal; Welch, Gregory C.; Physical chemistry chemical physics : PCCP 18 (2016) 14709–14719; doi:10.1039/c6cp01596d

data_7225269
_publ_section_exptl_refinement
;
The H atoms were placed in geometrically idealized positions 
with C-H 
distances of 0.93\%A (aromatic),0.97\%A 
(idealized CH~2~) and 0.96\%A
(idealized CH~3~) and were
 constrained to ride on the parent C atom 
with Uiso(H) 
= 1.2Ueq(C) for the aromatic, CH~2~ and C-H protons and 
Uiso(H) 
= 1.5Ueq(C) for the idealized CH~3~ protons. 
;
_publ_section_title
;
 Synthesis and structure-property relationships of phthalimide and
 naphthalimide based organic \p-conjugated small molecules.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              14709
_journal_page_last               14719
_journal_paper_doi               10.1039/c6cp01596d
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C48 H48 N2 O4 S2'
_chemical_formula_sum            'C48 H48 N2 O4 S2'
_chemical_formula_weight         781.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-06 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                94.98(2)
_cell_angle_beta                 93.06(2)
_cell_angle_gamma                116.609(15)
_cell_formula_units_Z            1
_cell_length_a                   8.870(13)
_cell_length_b                   9.773(14)
_cell_length_c                   13.13(3)
_cell_measurement_temperature    125(2)
_cell_volume                     1008(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  5.4.5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.917
_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  0.2034
_diffrn_reflns_av_unetI/netI     0.3251
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11387
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.435
_diffrn_reflns_theta_min         2.349
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.2914
_refine_ls_R_factor_gt           0.1161
_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^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1483
_reflns_number_total             4660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp01596d2.cif
_cod_data_source_block           06_02_2014_ADH2nap2_0ma
_cod_depositor_comments
'Adding full bibliography for 7225267--7225270.cif.'
_cod_database_code               7225269
_shelx_estimated_absorpt_t_min   0.3515
_shelx_estimated_absorpt_t_max   0.7457
_shelxl_version_number           2013-4
_shelx_res_checksum              6910