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_2020762
_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 (C8 H10 N2 O) (H2 O)] (N O3)2'
_chemical_formula_moiety         'C16 H22 Cu N4 O3 2+, 2(N O3 -)'
_chemical_formula_sum            'C16 H22 Cu N6 O9'
_chemical_formula_weight         505.94
_chemical_name_systematic
'Aquabis[<i>N</i>-(6-methylpyridin-2-yl-\k<i>N</i>)acetamide-\k<i>O</i>]copper(II) dinitrate'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3089(2)
_cell_length_b                   8.44940(10)
_cell_length_c                   18.5350(3)
_cell_measurement_reflns_used    8020
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.68
_cell_volume                     2084.30(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14975
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.8511
_exptl_absorpt_correction_T_min  0.7317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+1.4780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2055
_reflns_number_total             2388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ku3201sup1.cif
_cod_data_source_block           2
_cod_database_code               2020762
_cod_database_fobs_code          2020762