Structural and spectropscopic studies of a three-dimensional hydrogen-bonded copper(II) complex: aqua[bis(pyridin-2-ylcarbonyl)amidato]cyanidocopper(II)
Wang, Jiang-Yun; Acta Crystallographica Section C Structural Chemistry 71 (2015) 165–; doi:10.1107/S2053229615001692

data_2019816
_publ_section_title
;
 Structural and spectropscopic studies of a three-dimensional
 hydrogen-bonded copper(II) complex:
 aqua[bis(pyridin-2-ylcarbonyl)amidato]cyanidocopper(II)
;
_journal_coeditor_code           LG3154
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              165
_journal_paper_doi               10.1107/S2053229615001692
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C12 H8 N3 O2) (C N) (H2 O1)]'
_chemical_formula_moiety         'C13 H10 Cu N4 O3'
_chemical_formula_sum            'C13 H10 Cu N4 O3'
_chemical_formula_weight         333.79
_chemical_name_systematic
;
Aqua[bis(pyridin-2-ylcarbonyl)amidato]cyanidocopper(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_hydrogens   other
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_cell_angle_alpha                68.401(3)
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_cell_length_b                   9.8692(18)
_cell_length_c                   10.2416(18)
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_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.35
_cell_volume                     648.2(2)
_computing_cell_refinement
;
SMART (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SMART (Bruker, 2000)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2007)
;
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_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
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_diffrn_reflns_av_R_equivalents  0.0174
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_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
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_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            blue
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_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.18
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.2346P] where P=(Fo^2^+2Fc^2^)/3'
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