{2-[(2-Acetylhydrazin-1-ylidene)methyl-κ^2^<i>N</i>^1^,<i>O</i>]-6-methoxyphenolato-κ<i>O</i>^1^}(nitrato-κ<i>O</i>)copper(II) monohydrate
Thiam, Ibrahima Elhadj; Retailleau, Pascal; Navaza, Alda; Gaye, Mohamed; Acta Crystallographica Section E 66 (2010) m136–; doi:10.1107/S1600536810000632

data_2225010
_publ_section_title
;{2-[(2-Acetylhydrazin-1-ylidene)methyl-\k^2^<i>N</i>^1^,<i>O</i>]-6-methoxyphenolato-\k<i>O</i>^1^}(nitrato-\k<i>O</i>)copper(II)
 monohydrate
;
_journal_coeditor_code           HY2267
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m136
_journal_paper_doi               10.1107/S1600536810000632
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C10 H11 N2 O3) (N O3)] , H2 O'
_chemical_formula_moiety         'C10 H11 Cu N3 O6 , H2 O'
_chemical_formula_sum            'C10 H13 Cu N3 O7'
_chemical_formula_weight         350.77
_chemical_melting_point          469
_chemical_name_systematic
;
{2-[(2-Acetylhydrazin-1-ylidene)methyl-\k^2^<i>N</i>^1^,<i>O</i>]-
6-methoxyphenolato-\k<i>O</i>^1^}(nitrato-\k<i>O</i>)copper(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.16(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.274(2)
_cell_length_b                   10.455(4)
_cell_length_c                   13.726(4)
_cell_measurement_reflns_used    12725
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1325.5(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5500
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0515P)^2^+0.2512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                2493
_reflns_number_total             3046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225010
_cod_database_fobs_code          2225010