Crystal structure of [tris(pyridin-2-ylmethyl)amine-κ^4^<i>N</i>]copper(II) bromide
Bridgman, Emma C.; Doherty, Megan M.; Ellis, Kaleigh A.; Homer, Elizabeth A.; Lashbrook, Taylor N.; Mraz, Margaret E.; Pernesky, Gina C.; Vreeke, Emma M.; Oshin, Kayode D.; Oliver, Allen G.; Acta Crystallographica Section E 72 (2016) 801–804; doi:10.1107/S2056989016007568

data_2241683
_publ_section_title
;
 Crystal structure of
 [tris(pyridin-2-ylmethyl)amine-\k^4^<i>N</i>]copper(II) bromide
;
_journal_coeditor_code           LH5812
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              801
_journal_page_last               804
_journal_paper_doi               10.1107/S2056989016007568
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu Br (C18 H18 N4)] Br'
_chemical_formula_moiety         'C18 H18 Br Cu N4 +, Br -'
_chemical_formula_sum            'C18 H18 Br2 Cu N4'
_chemical_formula_weight         513.72
_chemical_name_systematic
;
[Tris(pyridin-2-ylmethyl)amine-\k^4^<i>N</i>]copper(II)
bromide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.425(2)
_cell_angle_beta                 75.894(2)
_cell_angle_gamma                69.650(2)
_cell_formula_units_Z            6
_cell_length_a                   11.5415(7)
_cell_length_b                   15.2747(9)
_cell_length_c                   19.9663(12)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.41
_cell_volume                     3194.4(3)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX-3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
XP (Bruker, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT-2014/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25682
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         1.425
_exptl_absorpt_coefficient_mu    4.785
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.256
_refine_diff_density_max         3.775
_refine_diff_density_min         -1.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         13032
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1449P)^2^+25.6015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2538
_reflns_number_gt                10550
_reflns_number_total             13032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5812sup1.cif
_cod_data_source_block           I
_cod_database_code               2241683
_shelx_estimated_absorpt_t_min   0.330
_shelx_estimated_absorpt_t_max   0.374
_shelx_hkl_checksum              47494
_shelx_res_checksum              55165
_cod_database_fobs_code 2241683