Aqua[4-chloro-2-(2-pyridylmethyliminomethyl)phenolato]copper(II) nitrate monohydrate
Liang, Qing; Chen, Xiaodan; Zhang, Huaihong; Zou, Zhihong; Acta Crystallographica Section E 66 (2010) m40–; doi:10.1107/S1600536809052350

data_2224826
_publ_section_title
;
 Aqua[4-chloro-2-(2-pyridylmethyliminomethyl)phenolato]copper(II)
 nitrate monohydrate
;
_journal_coeditor_code           ZQ2021
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m40
_journal_paper_doi               10.1107/S1600536809052350
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C13 H10 Cl N2 O) (H2 O)] N O3, H2 O'
_chemical_formula_moiety         'C13 H12 Cl Cu N2 O2 +, N O3 -, H2 O'
_chemical_formula_sum            'C13 H14 Cl Cu N3 O6'
_chemical_formula_weight         407.26
_chemical_name_systematic
;
Aqua[4-chloro-2-(2-pyridylmethyliminomethyl)phenolato]copper(II) nitrate
monohydrate
;
_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                106.841(2)
_cell_angle_beta                 102.1980(10)
_cell_angle_gamma                92.8970(10)
_cell_formula_units_Z            2
_cell_length_a                   7.892(2)
_cell_length_b                   8.9741(12)
_cell_length_c                   11.8929(15)
_cell_measurement_reflns_used    13380
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.84
_cell_volume                     782.3(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4114
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.6449
_exptl_absorpt_correction_T_min  0.5196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.394
_refine_ls_extinction_coef       0.0320(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0271P)^2^+0.5072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2280
_reflns_number_total             2714
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2021.cif
_cod_data_source_block           I
_cod_database_code               2224826
_cod_database_fobs_code          2224826