#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/64/7236453.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7236453
loop_
_publ_author_name
'Bera, Manas Kumar'
'Chakraborty, Chanchal'
'Malik, Sudip'
_publ_section_title
;
 Solid state emissive organic fluorophores with remarkable broad color
 tunability based on aryl-substituted buta-1,3-diene as the central core
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6872
_journal_paper_doi               10.1039/C6TC04906K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C36 H38'
_chemical_formula_weight         470.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-31 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                73.66(3)
_cell_angle_beta                 86.94(3)
_cell_angle_gamma                87.92(3)
_cell_formula_units_Z            1
_cell_length_a                   6.038(12)
_cell_length_b                   10.53(2)
_cell_length_c                   11.38(2)
_cell_measurement_reflns_used    1066
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.09
_cell_measurement_theta_min      2.33
_cell_volume                     693(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  'Ortep 3v.2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7075
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.151
_diffrn_reflns_theta_min         1.867
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       Block
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   22.09
_exptl_transmission_factor_min   2.33
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0688
_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/[σ²(Fo²)+(0.1000P)²+0.0519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1237
_reflns_number_total             2723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6tc04906k2.cif
_cod_data_source_block           MB040116_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7236453
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.0515(5) 0.3624(3) 0.4273(2) 0.0436(8) Uani 1 1 d . .
C15 C -0.1582(5) 0.2614(3) -0.0366(3) 0.0447(8) Uani 1 1 d . .
C9 C -0.0070(5) 0.3297(3) 0.3139(2) 0.0414(7) Uani 1 1 d . .
C10 C 0.1401(5) 0.2600(3) 0.2554(3) 0.0470(8) Uani 1 1 d . .
H10 H 0.2721 0.2262 0.2918 0.056 Uiso 1 1 calc R U
C12 C -0.1041(5) 0.2847(3) 0.0860(2) 0.0400(7) Uani 1 1 d . .
C2 C 0.1973(5) 0.2643(3) 0.5126(3) 0.0425(8) Uani 1 1 d . .
C11 C 0.0937(5) 0.2398(3) 0.1436(3) 0.0495(8) Uani 1 1 d . .
H11 H 0.1978 0.1948 0.1061 0.059 Uiso 1 1 calc R U
C3 C 0.1366(6) 0.1331(3) 0.5580(3) 0.0524(9) Uani 1 1 d . .
H3 H 0.0027 0.1065 0.5368 0.063 Uiso 1 1 calc R U
C13 C -0.2543(5) 0.3490(3) 0.1480(3) 0.0509(8) Uani 1 1 d . .
H13 H -0.3899 0.3786 0.1139 0.061 Uiso 1 1 calc R U
C14 C -0.2091(5) 0.3703(3) 0.2584(3) 0.0531(9) Uani 1 1 d . .
H14 H -0.3155 0.4127 0.2970 0.064 Uiso 1 1 calc R U
C7 C 0.4006(5) 0.2990(3) 0.5452(3) 0.0520(9) Uani 1 1 d . .
H7 H 0.4453 0.3862 0.5155 0.062 Uiso 1 1 calc R U
C4 C 0.2735(7) 0.0412(3) 0.6347(3) 0.0657(10) Uani 1 1 d . .
H4 H 0.2298 -0.0462 0.6651 0.079 Uiso 1 1 calc R U
C17 C -0.3085(6) 0.3728(3) -0.1103(3) 0.0696(11) Uani 1 1 d . .
H17A H -0.4489 0.3725 -0.0665 0.104 Uiso 1 1 calc R U
H17B H -0.3311 0.3592 -0.1887 0.104 Uiso 1 1 calc R U
H17C H -0.2396 0.4564 -0.1218 0.104 Uiso 1 1 calc R U
C5 C 0.4726(7) 0.0780(4) 0.6661(3) 0.0700(11) Uani 1 1 d . .
H5 H 0.5631 0.0160 0.7180 0.084 Uiso 1 1 calc R U
C6 C 0.5380(6) 0.2068(4) 0.6208(3) 0.0630(10) Uani 1 1 d . .
H6 H 0.6739 0.2321 0.6407 0.076 Uiso 1 1 calc R U
C18 C 0.0544(6) 0.2545(3) -0.1156(3) 0.0642(10) Uani 1 1 d . .
H18A H 0.1310 0.3365 -0.1324 0.096 Uiso 1 1 calc R U
H18B H 0.0162 0.2395 -0.1913 0.096 Uiso 1 1 calc R U
H18C H 0.1488 0.1832 -0.0722 0.096 Uiso 1 1 calc R U
C16 C -0.2784(6) 0.1304(3) -0.0080(3) 0.0685(11) Uani 1 1 d . .
H16A H -0.1850 0.0604 0.0381 0.103 Uiso 1 1 calc R U
H16B H -0.3125 0.1127 -0.0833 0.103 Uiso 1 1 calc R U
H16C H -0.4134 0.1359 0.0391 0.103 Uiso 1 1 calc R U
C19 C -0.0168(5) 0.4783(3) 0.4464(2) 0.0514(9) Uani 1 1 d . .
H19 H -0.0938 0.5365 0.3841 0.062 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C19 C1 C9 120.1(3) .
C19 C1 C2 123.1(3) .
C9 C1 C2 116.7(3) .
C16 C15 C17 109.1(3) .
C16 C15 C12 107.7(2) .
C17 C15 C12 111.2(3) .
C16 C15 C18 109.6(3) .
C17 C15 C18 108.1(3) .
C12 C15 C18 111.1(3) .
C10 C9 C14 116.4(3) .
C10 C9 C1 121.4(3) .
C14 C9 C1 122.1(3) .
C9 C10 C11 121.3(3) .
C13 C12 C11 116.0(3) .
C13 C12 C15 121.4(3) .
C11 C12 C15 122.6(3) .
C3 C2 C7 117.6(3) .
C3 C2 C1 120.4(3) .
C7 C2 C1 121.9(3) .
C10 C11 C12 122.2(3) .
C4 C3 C2 120.7(3) .
C14 C13 C12 122.2(3) .
C13 C14 C9 121.7(3) .
C6 C7 C2 121.6(3) .
C5 C4 C3 120.6(3) .
C4 C5 C6 119.8(3) .
C5 C6 C7 119.7(3) .
C1 C19 C19 126.8(4) 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C19 1.346(4) .
C1 C9 1.489(4) .
C1 C2 1.498(4) .
C15 C16 1.526(5) .
C15 C17 1.534(4) .
C15 C12 1.535(4) .
C15 C18 1.539(5) .
C9 C10 1.390(4) .
C9 C14 1.401(5) .
C10 C11 1.392(4) .
C12 C13 1.391(4) .
C12 C11 1.396(4) .
C2 C3 1.388(4) .
C2 C7 1.391(5) .
C3 C4 1.388(5) .
C13 C14 1.380(4) .
C7 C6 1.385(4) .
C4 C5 1.372(5) .
C5 C6 1.373(5) .
C19 C19 1.443(6) 2_566
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339716
