Crystal structure and Hirshfeld surface analysis of 1,2-bis(2',6'-diisopropoxy-[2,3'-bipyridin]-6-yl)benzene
Park, Ki-Min; Moon, Suk-Hee; Kang, Youngjin; Acta Crystallographica Section E 74 (2018) 1475–1479; doi:10.1107/S2056989018013002

data_2242653
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 1,2-bis(2',6'-diisopropoxy-[2,3'-bipyridin]-6-yl)benzene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1475
_journal_page_last               1479
_journal_paper_doi               10.1107/S2056989018013002
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C38 H42 N4 O4'
_chemical_formula_moiety         'C38 H42 N4 O4'
_chemical_formula_sum            'C38 H42 N4 O4'
_chemical_formula_weight         618.75
_chemical_name_systematic
;
1,2-Bis(2',6'-diisopropoxy-[2,3'-bipyridin]-6-yl)benzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.4825(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4897(2)
_cell_length_b                   17.2533(4)
_cell_length_c                   21.0921(5)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.26
_cell_volume                     3453.26(14)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55030
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.525
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0499P)^2^+1.5210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                5400
_reflns_number_total             6786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5462sup1.cif
_cod_data_source_block           I
_cod_database_code               2242653
_cod_database_fobs_code          2242653
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              3837
_shelx_res_checksum              20046