Extremely bulky copper(I) complexes of [HB(3,5-{1-naphthyl}2pz)3]– and [HB(3,5-{2-naphthyl}2pz)3]– and their self-assembly on graphene.
van Dijkman, Thomas F.; de Bruijn, Hans M.; Brevé, Tobias G; van Meijeren, Bob; Siegler, Maxime A.; Bouwman, Elisabeth; Dalton Trans.  (2017) –; doi:10.1039/C6DT04851J

data_7042711
_publ_section_title
;
 Extremely bulky copper(I) complexes of [HB(3,5-{1-naphthyl}2pz)3]-- and
 [HB(3,5-{2-naphthyl}2pz)3]-- and their self-assembly on graphene.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C6DT04851J
_journal_year                    2017
_chemical_formula_moiety         '2(C71 H50 B Cu N6), 3(C H2 Cl2)'
_chemical_formula_sum            'C145 H106 B2 Cl6 Cu2 N12'
_chemical_formula_weight         2377.81
_chemical_name_systematic        '[Cu(Tp(2Nt)2)(C2H4)].1.5CH2Cl2'
_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   mixed
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_audit_update_record
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2016-12-23 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.348(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.6204(3)
_cell_length_c                   35.1414(10)
_cell_measurement_reflns_used    17114
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.87
_cell_measurement_theta_min      4.37
_cell_volume                     11504.2(6)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            34168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.899
_diffrn_reflns_theta_min         2.867
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.644
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             4920
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, Et2O'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11268
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0381P)^2^+15.2884P]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10091
_reflns_number_total             11268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04851j2.cif
_cod_data_source_block           xs0613a
_cod_database_code               7042711
_shelxl_version_number           2013-2
_shelx_res_checksum              14952