Achieving yellow emission by varying the donor/acceptor units in rod-shaped fluorenyl-alkynyl based π-conjugated oligomers and their binuclear gold(i) alkynyl complexes.
Islam, Sk Najmul; Sil, Amit; Patra, Sanjib K.; Dalton transactions (Cambridge, England : 2003)  (2017) –; doi:10.1039/c7dt00895c

data_7043767
_publ_section_title
;
 Achieving yellow emission by varying the donor/acceptor units in
 rod-shaped fluorenyl-alkynyl based \p-conjugated oligomers and their
 binuclear gold(i) alkynyl complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00895c
_journal_year                    2017
_chemical_formula_moiety         'C78 H100 N2 S Si2'
_chemical_formula_sum            'C78 H100 N2 S Si2'
_chemical_formula_weight         1153.83
_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
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-10-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                99.08(2)
_cell_angle_beta                 102.73(2)
_cell_angle_gamma                103.53(2)
_cell_formula_units_Z            4
_cell_length_a                   15.523(9)
_cell_length_b                   17.690(11)
_cell_length_c                   28.487(17)
_cell_measurement_reflns_used    1731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.70
_cell_measurement_theta_min      2.17
_cell_volume                     7235(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4660
_diffrn_reflns_av_unetI/netI     0.5370
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            85829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.751
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       needle
_exptl_crystal_F_000             2504
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method layering
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1732
_refine_ls_number_reflns         25388
_refine_ls_number_restraints     2159
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.4700
_refine_ls_R_factor_gt           0.1749
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3995
_refine_ls_wR_factor_ref         0.5827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5020
_reflns_number_total             25388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00895c2.cif
_cod_data_source_block           skp_sni_1093r_0m_a
_cod_database_code               7043767
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1_1-C43_1 = Si1_1-C42_1 = Si1_1-C44_1
 1.9 with sigma of 0.02
 C39A_2-C34A_2 \\sim C39A_2-C38A_2 \\sim C38A_2-C37A_2 \\sim C37A_2-C36A_2
\\sim C36A_2-C35A_2
 \\sim C35A_2-C34A_2 \\sim C39B_2-C34B_2 \\sim C39B_2-C38B_2 \\sim
C38B_2-C37B_2 \\sim C37B_2-
 C36B_2 \\sim C36B_2-C35B_2 \\sim C35B_2-C34B_2
 with sigma of 0.04
 C34A_2-C31_2 \\sim C34B_2-C31_2
 with sigma of 0.04
 C62_2-C39A_2 \\sim C62_2-C39B_2
 with sigma of 0.04
 C34A_2-C36A_2 \\sim C34A_2-C38A_2 \\sim C35A_2-C37A_2 \\sim C35A_2-C39A_2
\\sim C36A_2-C38A_2
 \\sim C37A_2-C39A_2
 with sigma of 0.04
 C34B_2-C36B_2 \\sim C34B_2-C38B_2 \\sim C35B_2-C37B_2 \\sim C35B_2-C39B_2
\\sim C36B_2-C38B_2
 \\sim C37B_2-C39B_2
 with sigma of 0.04
 C62_2-C39A_2 \\sim C62_2-C39B_2 \\sim C34A_2-C31_2 \\sim C34B_2-C31_2
 with sigma of 0.04
 C62_2-C39A_2 \\sim C62_2-C39B_2
 with sigma of 0.04
 C40B_2-C37B_2 \\sim C40A_2-C37A_2
 with sigma of 0.04
 C71_1-C74A_1 \\sim C71_1-C74B_1
 with sigma of 0.04
 C73A_1-C72_1 \\sim C73B_1-C72_1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34A_2 \\sim C35A_2 \\sim C36A_2 \\sim C37A_2 \\sim C38A_2 \\sim C39A_2 \\sim
C34B_2 \\sim C35B_2 \\sim C36B_2 \\sim C37B_2 \\sim C38B_2 \\sim C39B_2: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C40B_2 \\sim C40A_2 \\sim C41B_2 \\sim C41A_2: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C42A_2 \\sim C42B_2 \\sim C43A_2 \\sim C43B_2 \\sim C44A_2 \\sim C44B_2: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Si2B_2 \\sim Si2A_2: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
C54A_2 \\sim C55A_2 \\sim C56A_2 \\sim C57A_2 \\sim C58A_2 \\sim C59A_2 \\sim
C60A_2 \\sim C61A_2: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
C54B_2 \\sim C55B_2 \\sim C56B_2 \\sim C57B_2 \\sim C58B_2 \\sim C59B_2 \\sim
C60B_2 \\sim C61B_2: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
C71_1 \\sim C72_1 \\sim C73A_1 \\sim C73B_1 \\sim C74B_1 \\sim C74A_1 \\sim
C75B_1 \\sim C75A_1 \\sim C76A_1 \\sim C76B_1 \\sim C77B_1 \\sim C77A_1 \\sim
C78A_1 \\sim C78B_1: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C46_1, C47_1, C48_1, C49_1, C50_1, C51_1, C52_1, C53_1} sigma for 1-2: 0.02,
1-3: 0.04
as
{C71_1, C72_1, C73A_1, C74A_1, C75A_1, C76A_1, C77A_1, C78A_1}
{C48_1, C49_1, C50_1, C51_1, C52_1, C53_1} sigma for 1-2: 0.02, 1-3: 0.04
as
{C73B_1, C74B_1, C75B_1, C76B_1, C77B_1, C78B_1}
{C21_1, C22_1, Si2_1, C23_1, C24_1, C25_1} sigma for 1-2: 0.02, 1-3: 0.04
as
{C40A_2, C41A_2, Si2A_2, C42A_2, C43A_2, C44A_2}
{C21_1, C22_1, Si2_1, C23_1, C24_1, C25_1} sigma for 1-2: 0.02, 1-3: 0.04
as
{C40B_2, C41B_2, Si2B_2, C42B_2, C43B_2, C44B_2}
{C46_2, C47_2, C48_2, C49_2, C50_2, C51_2, C52_2, C53_2} sigma for 1-2: 0.02,
1-3: 0.04
as
{C54A_2, C55A_2, C56A_2, C57A_2, C58A_2, C59A_2, C60A_2, C61A_2}
{C46_2, C47_2, C48_2, C49_2, C50_2, C51_2, C52_2, C53_2} sigma for 1-2: 0.02,
1-3: 0.04
as
{C54B_2, C55B_2, C56B_2, C57B_2, C58B_2, C59B_2, C60B_2, C61B_2}
6. Others
 Sof(C34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(C38B)=
 Sof(H38B)=Sof(C39B)=Sof(C40B)=Sof(C41B)=Sof(Si2B)=Sof(C42B)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44B)=
 Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=
 Sof(H38A)=Sof(C39A)=Sof(C40A)=Sof(C41A)=Sof(Si2A)=Sof(C42A)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44A)=
 Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(C54B)=Sof(H54C)=Sof(H54D)=Sof(C55B)=Sof(H55C)=Sof(H55D)=Sof(C56B)=
 Sof(H56C)=Sof(H56D)=Sof(C57B)=Sof(H57C)=Sof(H57D)=Sof(C58B)=Sof(H58C)=
 Sof(H58D)=Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60C)=Sof(H60D)=
 Sof(C61B)=Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(2)
 Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(C56A)=
 Sof(H56A)=Sof(H56B)=Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(C58A)=Sof(H58A)=
 Sof(H58B)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=
 Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(2)
 Sof(H72A)=Sof(H72B)=Sof(C73B)=Sof(H73C)=Sof(H73D)=Sof(C74B)=Sof(H74C)=
 Sof(H74D)=Sof(C75B)=Sof(H75C)=Sof(H75D)=Sof(C76B)=Sof(H76C)=Sof(H76D)=
 Sof(C77B)=Sof(H77C)=Sof(H77D)=Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(3)
 Sof(H72C)=Sof(H72D)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(C74A)=Sof(H74A)=
 Sof(H74B)=Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(C76A)=Sof(H76A)=Sof(H76B)=
 Sof(C77A)=Sof(H77A)=Sof(H77B)=Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B),
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
  C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C72(H72C,H72D),
 C72(H72A,H72B), C73A(H73A,H73B), C74A(H74A,H74B), C75A(H75A,H75B), C76A(H76A,
 H76B), C77A(H77A,H77B), C73B(H73C,H73D), C74B(H74C,H74D), C75B(H75C,H75D),
 C76B(H76C,H76D), C77B(H77C,H77D), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C54A(H54A,H54B), C55A(H55A,H55B), C56A(H56A,H56B), C57A(H57A,H57B), C58A(H58A,
 H58B), C59A(H59A,H59B), C60A(H60A,H60B), C54B(H54C,H54D), C55B(H55C,H55D),
 C56B(H56C,H56D), C57B(H57C,H57D), C58B(H58C,H58D), C59B(H59C,H59D), C60B(H60C,
 H60D), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B),
  C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B)
7.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C53(H53A,H53B,H53C), C61(H61A,
 H61B,H61C), C70(H70A,H70B,H70C), C78A(H78A,H78B,H78C), C78B(H78D,H78E,H78F),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C42A(H42A,H42B,
 H42C), C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C), C42B(H42D,H42E,H42F),
 C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F), C53(H53A,H53B,H53C), C61A(H61A,
 H61B,H61C), C61B(H61D,H61E,H61F), C70(H70A,H70B,H70C), C78(H78A,H78B,H78C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C11(H11), C14(H14), C16(H16), C17(H17), C19(H19),
 C29(H29), C30(H30), C33(H33), C36(H36), C38(H38), C39(H39), C3(H3), C4(H4),
 C10(H10), C11(H11), C14(H14), C16(H16), C17(H17), C19(H19), C29(H29), C30(H30),
  C33(H33), C35A(H35A), C36A(H36A), C38A(H38A), C35B(H35B), C36B(H36B),
 C38B(H38B)
;
_shelx_res_checksum              2311
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'