A new polymorph of aquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) dinitrate
Boutebdja, Mehdi; Lehleh, Asma; Beghidja, Adel; Setifi, Zouaoui; Merazig, Hocine; Acta Crystallographica Section E 70 (2014) m185–m186; doi:10.1107/S1600536814008198

data_2239362
_publ_section_title
;
 A new polymorph of
 aquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II) dinitrate
;
_journal_coeditor_code           IM2451
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m185
_journal_page_last               m186
_journal_paper_doi               10.1107/S1600536814008198
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C12 H8 N2)2 (H2 O)] (N O3)2'
_chemical_formula_moiety         'C24 H18 Cu N4 O 2+, 2(N O3 -)'
_chemical_formula_sum            'C24 H18 Cu N6 O7'
_chemical_formula_weight         565.99
_chemical_name_systematic
;
Aquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II) dinitrate
;
_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   mixed
_cell_angle_alpha                78.079(2)
_cell_angle_beta                 79.862(3)
_cell_angle_gamma                73.782(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0836(3)
_cell_length_b                   11.7898(3)
_cell_length_c                   14.2951(4)
_cell_measurement_reflns_used    11062
_cell_measurement_temperature    150
_cell_measurement_theta_max      34.5573
_cell_measurement_theta_min      1.8207
_cell_volume                     1112.68(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17314
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         11903
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\S^2^(FO^2^)+(0.0916P)^2^+1.1415P] where P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                10562
_reflns_number_total             11903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2451sup1.cf
_cod_data_source_block           I
_cod_database_code               2239362
_cod_database_fobs_code          2239362