Diaquabis(3-methylpyridine-2-carboxamide-κ^2^<i>N</i>,<i>O</i>)copper(II) dinitrate
Hong Ruan; Hong-Wei Chen; Ri-Cheng Xuan; Acta Crystallographica Section E 63 (2007) m1855–m1855; doi:10.1107/S1600536807027109

data_2214441
_publ_section_title
;
 Diaquabis(3-methylpyridine-2-carboxamide-\k^2^<i>N</i>,<i>O</i>)copper(II)
 dinitrate
;
_journal_coeditor_code           XU2256
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1855
_journal_page_last               m1855
_journal_paper_doi               10.1107/S1600536807027109
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C7 H8 N2 O)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C14 H20 Cu N4 O4 2+, 2(N O3 -)'
_chemical_formula_sum            'C14 H20 Cu N6 O10'
_chemical_formula_weight         495.9
_chemical_name_systematic
;
Diaquabis(3-methylpyridine-2-carboxamide-\k^2^N,O)copper(II) dinitrate
;
_space_group_IT_number           14
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.656(4)
_cell_length_b                   11.874(9)
_cell_length_c                   12.472(6)
_cell_measurement_reflns_used    7644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.2
_cell_volume                     978.4(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9362
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.29
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0509P)^2^+0.2656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                1853
_reflns_number_total             2221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2256.cif
_cod_data_source_block           I
_cod_original_cell_volume        978.4(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214441
_cod_database_fobs_code          2214441