Structure–Property Study of Homoleptic Zinc(II) Complexes of Di(arylethynyl) Azadipyrromethene as Nonfullerene Acceptors for Organic Photovoltaics: Effect of the Aryl Group
Wang, Chunlai; Zhao, Muyuan; Rheingold, Arnold L.; Sauvé, Geneviève; The Journal of Physical Chemistry C  (2020) –; doi:10.1021/acs.jpcc.0c00401

data_1557756
_publ_section_title
;
 Structure--Property Study of Homoleptic Zinc(II) Complexes of
 Di(arylethynyl) Azadipyrromethene as Nonfullerene Acceptors for Organic
 Photovoltaics: Effect of the Aryl Group
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.0c00401
_journal_year                    2020
_chemical_formula_moiety         'C152 H124 N6 Zn'
_chemical_formula_sum            'C152 H124 N6 Zn'
_chemical_formula_weight         2099.93
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.1600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5977(3)
_cell_length_b                   18.3817(3)
_cell_length_c                   34.4782(5)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      2.56
_cell_volume                     12411.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            79932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.294
_diffrn_reflns_theta_min         2.565
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.323
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       block
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         22747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+2.7691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16687
_reflns_number_total             22747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c00401_si_003.cif
_cod_data_source_block           sauve08_0m_a_sq
_cod_database_code               1557756
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.833
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C151(H15A,H15B), C72(H72A,H72B), C150(H15C,H15D), C147(H14A,H14B), C71(H71A,
 H71B), C149(H14C,H14D), C148(H14E,H14F), C73(H73A,H73B), C15(H15E,H15F),
 C92(H92A,H92B), C94(H94A,H94B), C18(H18A,H18B), C17(H17A,H17B), C93(H93A,H93B),
  C91(H91A,H91B), C95(H95A,H95B), C74(H74A,H74B), C16(H16A,H16B), C75(H75A,
 H75B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C142(H142), C114(H114), C124(H124), C13(H13), C120(H120), C11(H11),
 C121(H121), C100(H100), C70(H70), C123(H123), C67(H67), C143(H143), C69(H69),
 C66(H66), C87(H87), C48(H48), C86(H86), C128(H128), C122(H122), C139(H139),
 C44(H44), C10(H10), C146(H146), C46(H46), C115(H115), C45(H45), C36(H36),
 C133(H133), C136(H136), C105(H105), C52(H52), C130(H130), C47(H47), C145(H145),
  C31(H31), C89(H89), C131(H131), C132(H132), C118(H118), C90(H90), C54(H54),
 C103(H103), C108(H108), C102(H102), C111(H111), C25(H25), C32(H32), C104(H104),
  C34(H34), C28(H28), C138(H138), C63(H63), C38(H38), C61(H61), C42(H42),
 C137(H137), C33(H33), C26(H26), C110(H110), C109(H109), C27(H27), C60(H60),
 C116(H116), C117(H117), C55(H55), C62(H62), C57(H57), C39(H39), C40(H40),
 C56(H56), C41(H41)
2.c Idealised Me refined as rotating group:
 C152(H15G,H15H,H15I), C20(H20A,H20B,H20C), C96(H96A,H96B,H96C), C76(H76A,H76B,
 H76C)
;
_shelx_res_checksum              90340
_shelx_hkl_checksum              91
_shelx_fab_checksum              45799
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'