Aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(valinato-κ^2^<i>N</i>,<i>O</i>)copper(II) nitrate dihydrate
Tovar-Tovar, Araceli; García-Ramos, Juan-Carlos; Flores-Alamo, Marcos; Ruiz-Azuara, Lena; Acta Crystallographica Section E 67 (2011) m1796–m1797; doi:10.1107/S1600536811047398

data_2232815
_publ_section_title
;
 Aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(valinato-\k^2^<i>N</i>,<i>O</i>)copper(II)
 nitrate dihydrate
;
_journal_coeditor_code           JJ2109
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1796
_journal_page_last               m1797
_journal_paper_doi               10.1107/S1600536811047398
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (C5 H10 N O2) (C12 H8 N2) (H2 O)] N O3, 2H2 O'
_chemical_formula_moiety         'C17 H20 Cu N3 O3 +, N O3 -, 2(H2 O)'
_chemical_formula_sum            'C17 H24 Cu N4 O8'
_chemical_formula_weight         475.94
_chemical_name_systematic
;
Aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(valinato-
\k^2^<i>N</i>,<i>O</i>)copper(II) nitrate dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                81.89(3)
_cell_angle_beta                 75.04(2)
_cell_angle_gamma                87.92(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9020(19)
_cell_length_b                   9.610(3)
_cell_length_c                   14.327(4)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      3.44
_cell_volume                     1040.6(5)
_computing_cell_refinement       'XSCANS (Siemens, 1993)'
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        'XSCANS (Siemens, 1993)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5563
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        4.94
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1993)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.2653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3807
_reflns_number_total             4551
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2109.cif
_cod_data_source_block           I
_cod_database_code               2232815
_cod_database_fobs_code          2232815