Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds
Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard; IUCrJ 6 (2019) –; doi:10.1107/S2052252519011382

data_1552296
_publ_section_title
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 Diversifying molecular and topological space via a supramolecular
 solid-state synthesis: a purely organic mok net sustained by hydrogen
 bonds
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_page_first
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;
_journal_paper_doi               10.1107/S2052252519011382
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C26 H22 N2 O2'
_chemical_formula_sum            'C26 H22 N2 O2'
_chemical_formula_weight         394.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-09-25
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.796(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.7244(19)
_cell_length_b                   12.3920(12)
_cell_length_c                   35.750(3)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.313
_cell_volume                     8610.8(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski and Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1998)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.251
_diffrn_reflns_theta_min         2.173
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.9038.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       prism
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7778
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0610P)^2^+16.8778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5946
_reflns_number_total             7778
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {e605f474-31ba-489f-a109-f2c3d7cba6f7}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            yc5020.cif
_cod_data_source_block           mcg16113
_cod_database_code               1552296
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 C25B, C26, C23B, C22B, C24B
 with sigma of 0.1
 C21, C24B, C25B, C26, C23B, C22B
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C24A \\sim C24B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C25A \\sim C25B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C22A \\sim C1AA: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C23A) = Uanis(C23B)
Uanis(C22A) = Uanis(C22B)
4. Rigid body (RIGU) restrains
 C25B, C23B, C22B, C24B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C22A(0.9) H22A(0.9) C23A(0.9) H23A(0.9) C24A(0.9) H24A(0.9) C25A(0.9)
 H25A(0.9) C24B(0.1) H24B(0.1) C25B(0.1) H25B(0.1) C23B(0.1) H23B(0.1) C22B(0.1)
 H22B(0.1)
6.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C19(H19), C20(H20), C32(H32), C33(H33), C45(H45), C46(H46)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A),
  C27(H27), C28(H28), C29(H29), C30(H30), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49), C50(H50),
  C51(H51), C24B(H24B), C25B(H25B), C23B(H23B), C22B(H22B)
6.c Fitted hexagon refined as free rotating group:
 C24B(C25B,C26,C23B,C22B,C21)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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