Aqua[6-carboxylato-<i>N</i>'-(pyridin-2-ylmethylidene)pyridine-2-carbohydrazidato]copper(II) trihydrate
Huang, Yu-Min; Wu, Wen-Shi; Wang, Xin-Yu; Acta Crystallographica Section E 68 (2012) m783–; doi:10.1107/S1600536812021447

data_2235063
_publ_section_title
;
 Aqua[6-carboxylato-<i>N</i>'-(pyridin-2-ylmethylidene)pyridine-2-carbohydrazidato]copper(II)
 trihydrate
;
_journal_coeditor_code           HG5211
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m783
_journal_paper_doi               10.1107/S1600536812021447
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C13 H8 N4 O3) (H2 O)], 3H2 O'
_chemical_formula_moiety         'C13 H10 Cu N4 O4, 3(H2 O)'
_chemical_formula_sum            'C13 H16 Cu N4 O7'
_chemical_formula_weight         403.85
_chemical_name_systematic
;
Aqua[6-carboxylato-<i>N</i>'-(pyridin-2-ylmethylidene)pyridine-2-
carbohydrazidato]copper(II) trihydrate
;
_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                75.313(4)
_cell_angle_beta                 78.864(4)
_cell_angle_gamma                74.155(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1646(16)
_cell_length_b                   9.369(2)
_cell_length_c                   12.647(3)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.31
_cell_volume                     783.0(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4689
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             414.0
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0600P)^2^+0.2857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                3270
_reflns_number_total             3903
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5211.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H16 Cu N4 O7 '
_cod_database_code               2235063
_cod_database_fobs_code          2235063