Control of Assembly of Dihydropyridyl and Pyridyl Molecules via Directed Hydrogen Bonding.
Lü, Jian; Han, Li-Wei; Alsmail, Nada H.; Blake, Alexander J.; Lewis, William; Cao, Rong; Schröder, Martin; Crystal growth & design 15 (2015) 4219–4224; doi:10.1021/acs.cgd.5b00395

data_4513453
_publ_section_title
;
 Control of Assembly of Dihydropyridyl and Pyridyl Molecules via Directed
 Hydrogen Bonding.
;
_journal_issue                   9
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              4219
_journal_page_last               4224
_journal_paper_doi               10.1021/acs.cgd.5b00395
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C46 H24 N10, C3 H7 N O'
_chemical_formula_sum            'C49 H31 N11 O'
_chemical_formula_weight         789.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6989(6)
_cell_length_b                   27.8771(14)
_cell_length_c                   34.694(3)
_cell_measurement_temperature    295(2)
_cell_volume                     7446.1(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      295.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            20302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.181
_diffrn_reflns_theta_min         2.766
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       rod
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.998
_exptl_transmission_factor_min   0.997
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0757
_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^)+(0.0775P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4077
_reflns_number_total             8630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00395_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 4513450--4513453.cif.

 Adding full bibliography for 4513450--4513453.cif.
;
_cod_database_code               4513453
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C19(H19), C39(H39), C46(H46), C36(H36), C4(H4), C42(H42), C24(H24),
 C21(H21), C37(H37), C18(H18), C2(H2), C45(H45), C26(H26), C5(H5), C1(H1),
 C40(H40), C9(H9), C23(H23), C7(H7), C22(H22), C10(H10), C27(H27), C6(H6)
;
_shelx_res_checksum              96590
_shelx_hkl_checksum              51305
_olex2_submission_special_instructions 'No special instructions were received'