Copper(II) bromide, nitrate and perchlorate complexes with sterically demanding <i>N</i>-(6-methylpyridin-2-yl)acetamide ligands
Smolentsev, Anton I.; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617009949

data_2020761
_publ_section_title
;
 Copper(II) bromide, nitrate and perchlorate complexes with sterically
 demanding <i>N</i>-(6-methylpyridin-2-yl)acetamide ligands
;
_journal_coeditor_code           KU3201
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617009949
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu Br (C8 H10 N2 O1)2] Br'
_chemical_formula_moiety         'C16 H20 Br Cu N4 O2 +, Br -'
_chemical_formula_sum            'C16 H20 Br2 Cu N4 O2'
_chemical_formula_weight         523.72
_chemical_name_systematic
'Bromidobis[<i>N</i>-(6-methylpyridin-2-yl-\k<i>N</i>)acetamide-\k<i>O</i>]copper(II) bromide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.013(5)
_cell_angle_beta                 77.791(5)
_cell_angle_gamma                81.901(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0673(12)
_cell_length_b                   10.1144(14)
_cell_length_c                   11.7417(14)
_cell_measurement_reflns_used    5072
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.30
_cell_volume                     980.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Bruker, 2004; Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXTL (Bruker, 2004; Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2004; Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Nonius X8 APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10439
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.207
_exptl_absorpt_correction_T_max  0.9030
_exptl_absorpt_correction_T_min  0.2630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.957
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.4667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                3569
_reflns_number_total             4436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ku3201sup1.cif
_cod_data_source_block           1
_cod_database_code               2020761
_cod_database_fobs_code 2020761