Diaquabis(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(pyrazine-2-carboxamide-κ<i>N</i>^4^)cadmium–pyrazine-2-carboxamide (1/2)
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Acta Crystallographica Section E 68 (2012) m1008–m1009; doi:10.1107/S1600536812028577

data_2235701
_publ_section_title
;
 Diaquabis(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(pyrazine-2-carboxamide-\k<i>N</i>^4^)cadmium--pyrazine-2-carboxamide
 (1/2)
;
_journal_coeditor_code           XU5577
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1008
_journal_page_last               m1009
_journal_paper_doi               10.1107/S1600536812028577
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cd (N O3)2 (C5 H5 N3 O)2 (H2 O)2], 2C5 H5 N3 O'
_chemical_formula_moiety         'C10 H14 Cd N8 O10, 2(C5 H5 N3 O)'
_chemical_formula_sum            'C20 H24 Cd N14 O12'
_chemical_formula_weight         764.94
_chemical_name_systematic
;
Diaquabis(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(pyrazine-2-
carboxamide-\k<i>N</i>^4^)cadmium--pyrazine-2-carboxamide (1/2)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.665(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5650(5)
_cell_length_b                   6.7845(3)
_cell_length_c                   31.2031(11)
_cell_measurement_reflns_used    15388
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.62
_cell_volume                     2857.65(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            15388
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.8652
_exptl_absorpt_correction_T_min  0.8351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                3099
_reflns_number_total             3850
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5577.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H24 Cd1 N14 O12'
_cod_database_code               2235701
_cod_database_fobs_code          2235701