The crystal structure of the triclinic polymorph of 1,4-bis([2,2':6',2''-terpyridin]-4'-yl)benzene
Sedykh, Alexander E.; Kurth, Dirk G.; Müller-Buschbaum, Klaus; Acta Crystallographica Section E 75 (2019) 1947–1951; doi:10.1107/S2056989019015810

data_2243208
_publ_section_title
;
 The crystal structure of the triclinic polymorph of
 1,4-bis([2,2':6',2''-terpyridin]-4'-yl)benzene
;
_journal_coeditor_code           SU5525
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1947
_journal_page_last               1951
_journal_paper_doi               10.1107/S2056989019015810
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C36 H24 N6'
_chemical_formula_moiety         'C36 H24 N6'
_chemical_formula_sum            'C36 H24 N6'
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_chemical_name_systematic
;
1,4-Bis([2,2':6',2''-terpyridin]-4'-yl)benzene
;
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                100.050(7)
_cell_angle_beta                 102.247(6)
_cell_angle_gamma                104.314(7)
_cell_formula_units_Z            1
_cell_length_a                   7.312(2)
_cell_length_b                   8.847(3)
_cell_length_c                   11.039(3)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.45
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_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
<i>shelXle</i> (H\"ubschle <i>et al.</i>, 2011) and Mercury (Macrae
<i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2015b), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEXII'
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_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         1.944
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.7641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       plate
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.234
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0552P)^2^+0.1381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                1953
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_original_cell_volume        656.4(3)
_cod_database_code               2243208
_cod_database_fobs_code          2243208
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              14039
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