Aqua(3-carboxybenzoato-κ<i>O</i>^1^)(nitrato-κ<i>O</i>)(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-κ^2^<i>N</i>^4^,<i>N</i>^5^)copper(II)
An, Yan; Li, Xiao-Feng; Dong, Li-Hua; Yin, Yan-Sheng; Acta Crystallographica Section E 64 (2008) m1291–m1292; doi:10.1107/S1600536808029449

data_2219653
_publ_section_title
Aqua(3-carboxybenzoato-\k<i>O</i>^1^)(nitrato-\k<i>O</i>)(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-\k^2^<i>N</i>^4^,<i>N</i>^5^)copper(II)
_journal_coeditor_code           LH2688
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1291
_journal_page_last               m1292
_journal_paper_doi               10.1107/S1600536808029449
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C8 H5 O4) (N O3) (C18 H10 N4) (H2 O)]'
_chemical_formula_moiety         'C26 H17 Cu N5 O8'
_chemical_formula_sum            'C26 H17 Cu N5 O8'
_chemical_formula_weight         590.99
_chemical_name_systematic
;
Aqua(3-carboxybenzoato-\k<i>O</i>^1^)(dipyrido[3,2-a:2',3'-c]phenazine-
\k^2^<i>N</i>^4^,<i>N</i>^5^)(nitrato-\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           SHELXL97
_cell_angle_alpha                112.73(3)
_cell_angle_beta                 90.94(3)
_cell_angle_gamma                102.60(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8965(17)
_cell_length_b                   11.295(4)
_cell_length_c                   14.533(6)
_cell_measurement_reflns_used    2056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.96
_cell_volume                     1159.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6320
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.918
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1211P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                3353
_reflns_number_total             5180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2688.cif
_cod_data_source_block           I
_cod_original_cell_volume        1159.4(6)
_cod_database_code               2219653
_cod_database_fobs_code          2219653