(2-Hydroxyacetato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) nitrate
Kong, Ya-Jie; Yuan, Zhuang-Dong; Acta Crystallographica Section E 67 (2011) m592–; doi:10.1107/S1600536811013110

data_2230178
_publ_section_title
;
 (2-Hydroxyacetato-\k<i>O</i>^1^)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 nitrate
;
_journal_coeditor_code           XU5175
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m592
_journal_paper_doi               10.1107/S1600536811013110
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C2 H3 O3) (C12 H8 N2)2] N O3'
_chemical_formula_moiety         'C26 H19 Cu N4 O3 +, N O3 -'
_chemical_formula_sum            'C26 H19 Cu N5 O6'
_chemical_formula_weight         561.00
_chemical_name_systematic
;
(2-Hydroxyacetato-\k<i>O</i>^1^)bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')copper(II) nitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.045(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.718(4)
_cell_length_b                   14.347(3)
_cell_length_c                   16.311(3)
_cell_measurement_reflns_used    5502
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.54
_cell_volume                     4526.6(15)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scan
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17009
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+1.7595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                4047
_reflns_number_total             4425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5175.cif
_cod_data_source_block           I
_cod_original_cell_volume        4526.5(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230178
_cod_database_fobs_code          2230178