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_7225268
_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. 

Initially, the structure was solved in P1 with an R1 value
 ~=0.33, however the  change of Space Group to P2(1)/c ) was 
suggested by Platon-ADDSYM. The original solution in P1 required
the use of main restraints in order to obtain an acceptable model, however
transitioning to P2(1)/c allowed for removal of the restraints from the model.
In addition, a Twin law was found and appliedto the model with a BASF 
value of 0.24. Application of the twin law and refinement in P2(1)/c 
resulted in an R factor of 0.1443.

Additionally, it should be noted that despite the lower data quality,
neither the connectivity nor the packing arrangement 
of the atoms or molecules are in question.
;
_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         'C34 H32 N2 O4 S2'
_chemical_formula_sum            'C34 H32 N2 O4 S2'
_chemical_formula_weight         596.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 94.742(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.271(7)
_cell_length_b                   9.681(13)
_cell_length_c                   28.26(4)
_cell_measurement_reflns_used    1219
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      20.09
_cell_measurement_theta_min      2.55
_cell_volume                     1437(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 1.007
_diffrn_measured_fraction_theta_max 0.986
_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  0.2901
_diffrn_reflns_av_unetI/netI     0.2580
_diffrn_reflns_Laue_measured_fraction_full 1.007
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15891
_diffrn_reflns_point_group_measured_fraction_full 1.007
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.209
_diffrn_reflns_theta_min         2.104
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.2543
_refine_ls_R_factor_gt           0.1412
_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^)+(0.1366P)^2^+10.0256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3028
_refine_ls_wR_factor_ref         0.3692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1483
_reflns_number_total             3220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp01596d2.cif
_cod_data_source_block           20150424_art5_0ma
_cod_depositor_comments
'Adding full bibliography for 7225267--7225270.cif.'
_cod_database_code               7225268
_shelxl_version_number           2013-4
_shelx_res_checksum              3877