Diaquabis(<i>N</i>,<i>N</i>-diethylpyridine-3-carboxamide-κ<i>N</i>^1^)bis{4-[2-(2,4-dioxopentan-3-ylidene)hydrazin-1-yl]benzoato-κ<i>O</i>}copper(II)
Alieva, Rafiqa A.; Mardanova, Vusala I.; Chyraqov, Famil M.; Gurbanov, Atash V.; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m127–; doi:10.1107/S1600536811056200

data_2233689
_publ_section_title
;
 Diaquabis(<i>N</i>,<i>N</i>-diethylpyridine-3-carboxamide-\k<i>N</i>^1^)bis{4-[2-(2,4-dioxopentan-3-ylidene)hydrazin-1-yl]benzoato-\k<i>O</i>}copper(II)
;
_journal_coeditor_code           XU5431
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m127
_journal_paper_doi               10.1107/S1600536811056200
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu (C12 H11 N2 O4)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C44 H54 Cu N8 O12'
_chemical_formula_sum            'C44 H54 Cu N8 O12'
_chemical_formula_weight         950.49
_chemical_name_systematic
;
Diaquabis(<i>N</i>,<i>N</i>-diethylpyridine-3-carboxamide-\k<i>N</i>^1^)bis{4-
[2-(2,4-dioxopentan-3-ylidene)hydrazin-1-yl]benzoato-\k<i>O</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                85.6950(10)
_cell_angle_beta                 83.2180(10)
_cell_angle_gamma                64.8820(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7429(4)
_cell_length_b                   8.7029(4)
_cell_length_c                   19.0069(9)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3895
_cell_measurement_theta_min      2.5858
_cell_volume                     1151.12(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13589
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.8537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             499
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.3231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                4780
_reflns_number_total             5775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5431.cif
_cod_data_source_block           I
_cod_database_code               2233689
_cod_database_fobs_code          2233689