Crystal structure of diaqua(2-methylpyrazine-5-carboxylato)copper(II) dinitrate dihydrate, [Cu(C6H6N2O2)2(H2O)2][NO3]2 · 2H2O
Bin Liu; Bo-Lun Yang; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 135–; doi:

data_8102417
_publ_section_title
;
 Crystal structure of diaqua(2-methylpyrazine-5-carboxylato)copper(II)
 dinitrate dihydrate, [Cu(C6H6N2O2)2(H2O)2][NO3]2 &#x00B7; 2H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C12 H20 Cu N6 O14'
_chemical_formula_weight         535.88
_chemical_name_systematic
; 
Diaqua(2-methylpyrazine-5-carboxylic acid)copper(II) 
dinitrate dihydrate, [Cu(C~6~H~6~N~2~O~2~)~2~(H~2~O)~2~]2NO~3~2H~2~O 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.532(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3776(14)
_cell_length_b                   16.239(3)
_cell_length_c                   7.6749(13)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      2.7
_cell_volume                     1032.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5046
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.9141
_exptl_absorpt_correction_T_min  0.8563
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0851P)^2^+0.0630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                1483
_reflns_number_total             1822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2526.cff
_cod_data_source_block           cum
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8102417