Aquatetrakis(2-methylpyrazine-κ<i>N</i>)(nitrato-κ<i>O</i>)copper(II) nitrate
Otieno, Tom; Pinkston, Andrea T.; Johnson, Natisha C.; Parkin, Sean; Acta Crystallographica Section E 58 (2002) m328–m330; doi:10.1107/S1600536802010048

data_2201649
_publ_section_title
;
 Aquatetrakis(2-methylpyrazine-\k<i>N</i>)(nitrato-\k<i>O</i>)copper(II)
 nitrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m328
_journal_page_last               m330
_journal_paper_doi               10.1107/S1600536802010048
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (N O3) (C5 H6 N2)4 (H2 O)] N O3'
_chemical_formula_moiety         'C20 H26 Cu N10 O7'
_chemical_formula_sum            'C20 H26 Cu N10 O7'
_chemical_formula_weight         582.05
_chemical_name_systematic
;
Aquatetrakis(methylpyrazine-N)(nitrato-O)copper(II) nitrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.562(10)
_cell_angle_beta                 72.938(10)
_cell_angle_gamma                86.242(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4480(10)
_cell_length_b                   12.3090(10)
_cell_length_c                   12.8410(10)
_cell_measurement_reflns_used    33129
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1273.8(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 and local procedures'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4496
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.8978
_exptl_absorpt_correction_T_min  0.7702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular slab'
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.253
_refine_diff_density_min         -.472
_refine_ls_extinction_coef       0.0070(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0643P)^2^+1.3703P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                4037
_reflns_number_total             4496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6100.cif
_cod_data_source_block           I
_cod_database_code               2201649
_cod_database_fobs_code          2201649