Aqua(azido)[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamido-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
Bruda, Sandra; Turnbull, Mark M.; Wikaira, Jan L.; Acta Crystallographica Section E 69 (2013) m598–m599; doi:10.1107/S1600536813027499

data_2238787
_publ_section_title
;
 Aqua(azido)[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamido-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m598
_journal_page_last               m599
_journal_paper_doi               10.1107/S1600536813027499
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C12 H8 N3 O2) (N3) (H2 O1)]'
_chemical_formula_moiety         'C12 H10 Cu N6 O3'
_chemical_formula_sum            'C12 H10 Cu N6 O3'
_chemical_formula_weight         349.80
_chemical_name_systematic
Aqua(azido)[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamido-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
_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                78.186(9)
_cell_angle_beta                 84.118(8)
_cell_angle_gamma                70.040(7)
_cell_formula_units_Z            2
_cell_length_a                   7.402(4)
_cell_length_b                   8.900(5)
_cell_length_c                   10.606(6)
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.87
_cell_volume                     642.4(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>, 2004)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f & \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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7577
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0191P)^2^+2.3778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                1837
_reflns_number_total             2258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5358.cif
_cod_data_source_block           I
_cod_database_code               2238787