Crystal structure of [Cu(tmpen)](BF~4~)~2~ {tmpen is <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis[(6-methylpyridin-2-yl)methyl]ethane-1,2-diamine}
Chen, Lin; Guo, Yakun; Ren, Gan; Sang, Ge; Acta Crystallographica Section E 73 (2017) 640–643; doi:10.1107/S2056989017004492

data_2242239
_publ_section_title
;
 Crystal structure of [Cu(tmpen)](BF~4~)~2~ {tmpen is
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis[(6-methylpyridin-2-yl)methyl]ethane-1,2-diamine}
;
_journal_coeditor_code           PJ2042
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              640
_journal_page_last               643
_journal_paper_doi               10.1107/S2056989017004492
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C30 H36 N6)] (B F4)2'
_chemical_formula_moiety         'C30 H36 Cu N6 2+, 2(B F4 -)'
_chemical_formula_sum            'C30 H36 B2 Cu F8 N6'
_chemical_formula_weight         717.81
_chemical_name_common            CuTMPEN
_chemical_name_systematic
;{<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis[(6-methylpyridin-2-yl)methyl]ethane-1,2-diamine-\k^6^<i>N</i>}copper(II)
bis(tetrafluoridoborate)
;
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.193(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.670(2)
_cell_length_b                   12.8309(15)
_cell_length_c                   14.0146(16)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.26
_cell_volume                     3207.2(6)
_computing_cell_refinement
;
SMART (Bruker, 2013)
;
_computing_data_collection
;
SMART (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10330
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         1.955
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      1.485
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3676
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+2.0780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                3334
_reflns_number_total             3676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2042sup1.cif
_cod_data_source_block           I
_cod_database_code               2242239
_cod_database_fobs_code          2242239
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              645
_shelx_res_checksum              39364