Toward the synthesis, fluorination and application of N–graphyne
Abdi, Gisya; Filip, Anna; Krajewski, Michał; Kazimierczuk, Krzysztof; Strawski, Marcin; Szarek, Paweł; Hamankiewicz, Bartosz; Mazej, Zoran; Cichowicz, Grzegorz; Leszczyński, Piotr J.; Fijałkowski, Karol J.; Szczurek, Andrzej; RSC Advances 10 (2020) 40019–40029; doi:10.1039/D0RA08143D

data_7241667
_publ_section_title
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 Toward the synthesis, fluorination and application of N--graphyne
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_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              40019
_journal_page_last               40029
_journal_paper_doi               10.1039/D0RA08143D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C12 H6'
_chemical_formula_weight         150.17
_chemical_name_systematic        1,3,5-Triethynylbenzene
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc25zr75
_audit_update_record
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2020-08-26 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 108.101(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0132(10)
_cell_length_b                   3.9430(2)
_cell_length_c                   23.6198(12)
_cell_measurement_reflns_used    5460
_cell_measurement_temperature    130.(2)
_cell_measurement_theta_max      25.2597
_cell_measurement_theta_min      3.3045
_cell_volume                     1683.12(15)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 V2017 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2017 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10486
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.657
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.123
_refine_ls_extinction_coef       0.0062(12)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0443P)^2^+0.7794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                1258
_reflns_number_total             1551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra08143d2.cif
_cod_data_source_block           Igla_ASZ
_cod_depositor_comments
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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/data/users/saulius/crontab/automatic-downloads/current/RSC/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 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               7241667
_shelx_res_checksum              33780