Coordination preference of hexa(2-pyridyl)benzene with copper(ii) directed by hydrogen bonding
Kwon, Hyunchul; Lee, Eunsung; CrystEngComm 20 (2018) 5233–; doi:10.1039/C8CE00918J

data_7231248
_publ_section_title
;
 Coordination preference of hexa(2-pyridyl)benzene with copper(ii)
 directed by hydrogen bonding
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5233
_journal_paper_doi               10.1039/C8CE00918J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C18 H12 Cl2 Cu N3, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C19.5 H15.5 Cl2 Cu N3.5 O0.5'
_chemical_formula_weight         441.29
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-06-01 deposited with the CCDC.
2018-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.240(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9606(5)
_cell_length_b                   20.9052(13)
_cell_length_c                   20.0946(10)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.47
_cell_volume                     3763.3(4)
_computing_data_collection       'Bruker APEX II'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44373
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.532
_diffrn_reflns_theta_min         1.948
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0045P)^2^+16.6900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3162
_reflns_number_total             3906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00918j2.cif
_cod_data_source_block           khc
_cod_depositor_comments
'Adding full bibliography for 7231245--7231248.cif.'
_cod_original_formula_sum        'C19.50 H15.50 Cl2 Cu N3.50 O0.50'
_cod_database_code               7231248
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Restrained distances
 C21-H21A = C21-H21B = C21-H21C
 0.96 with sigma of 0.02
 H21A-H21B = H21A-H21C = H21B-H21C
 1.56 with sigma of 0.02
 C20-H20A = C20-H20B = C20-H20C
 0.96 with sigma of 0.02
 H20A-H20B = H20A-H20C = H20B-H20C
 1.56 with sigma of 0.02
 C19-H19
 0.93 with sigma of 0.02
 O1-H19
 1.87 with sigma of 0.02
2. Others
 Fixed Sof: O1(0.5) C19(0.5) H19(0.5) C20(0.5) H20B(0.5) H20C(0.5) C21(0.5)
 H21B(0.5) H21C(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'