Crystal structure of (nitrato-κ<i>O</i>)bis-(1,10'-phenanthroline-κ<sup>2</sup><i>N</i>,<i>N</i>')copper(II) nitrate gallic acid monosolvate monohydrate.
Shen, Fwu Ming; Lush, Shie Fu; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 1577–1580; doi:10.1107/S2056989016016066

data_2311346
_publ_section_title
;
 Crystal structure of
 (nitrato-\k<i>O</i>)bis-(1,10'-phenanthroline-\k<sup>2</sup><i>N</i>,<i>N</i>')copper(II)
 nitrate gallic acid monosolvate monohydrate.
;
_journal_coeditor_code           WM5328
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1577
_journal_page_last               1580
_journal_paper_doi               10.1107/S2056989016016066
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu (N O3) (C12 H8 N4)2] N O3, C7 H6 O5, H2 O'
_chemical_formula_moiety         'C24 H16 Cu N5 O3+, N O3 -, C7 H6 O5, H2 O'
_chemical_formula_sum            'C31 H24 Cu N6 O12'
_chemical_formula_weight         736.11
_chemical_name_systematic
;
(Nitrato-\k<i>O</i>)bis(1,10'-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
nitrate gallic acid monosolvate monohydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.250(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0235(4)
_cell_length_b                   20.5399(9)
_cell_length_c                   12.9222(5)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.97
_cell_volume                     2921.2(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11305
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.695
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0700P)^2^+0.8420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                4223
_reflns_number_total             5136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5328sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311346