The crystal structure of 1,1′-bisisoquinoline, C18H12N2
Grunwald, Nicolas; Kelling, Alexandra; Holdt, Hans-Jürgen; Schilde, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 839–841; doi:10.1515/ncrs-2017-0088

data_8106696
_publ_section_title
;
 The crystal structure of 1,1&#x2032;-bisisoquinoline, C18H12N2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              839
_journal_page_last               841
_journal_paper_doi               10.1515/ncrs-2017-0088
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C18 H12 N2'
_chemical_formula_sum            'C18 H12 N2'
_chemical_formula_weight         256.30
_chemical_melting_point          435
_chemical_name_systematic
;
 1,1'-bisisoquinoline
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8885(6)
_cell_length_b                   13.8885(6)
_cell_length_c                   13.6718(6)
_cell_measurement_reflns_used    7777
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      2.09
_cell_volume                     2637.2(2)
_computing_cell_refinement       'X-AREA (Stoe, 2015)'
_computing_data_collection       'X-AREA (Stoe, 2015)'
_computing_data_reduction        'X-RED (Stoe, 2015)'
_computing_molecular_graphics
;
 ORTEP-3 for Windows (Farrugia, 2012)
 DIAMOND 4.3.2 (Brandenburg, 2017)
;
_computing_publication_material
; 
 SHELXL-2014/7 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
; 
 180 frames, exposure time = 1 min
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scan, \d \w = 1.0 deg'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8390
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.985
_diffrn_reflns_theta_max         24.985
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-Area (Stoe, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.580
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.083
_refine_diff_density_rms         0.025
_refine_ls_extinction_coef       0.0078(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0546P)^2^+0.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                927
_reflns_number_total             1164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0088_suppl.cif
_cod_data_source_block           grun1i
_cod_original_cell_volume        2637.2(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               8106696
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              18025
_shelx_hkl_checksum              28877