Crystal structure of catena-poly[(m3-pyrazine-2,3-dicarboxyato)-(2,2'-bipyridyl-k2N,N')cadmium(II) monohydrate, Cd(C6H2N2O4)(C10H8N2) · H2O
Yi-Fang Deng; Chun-Hua Zhang; Dai-Zhi Kuang; Xue Nie; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 263–; doi:

data_8102437
_publ_section_title
;
 Crystal structure of
 catena-poly[(m3-pyrazine-2,3-dicarboxyato)-(2,2'-bipyridyl-k2N,N')cadmium(II)
 monohydrate, Cd(C6H2N2O4)(C10H8N2) &#x00B7; H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              263
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C16 H12 Cd N4 O4, H2 O'
_chemical_formula_sum            'C16 H14 Cd N4 O5'
_chemical_formula_weight         454.71
_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                 98.504(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8081(13)
_cell_length_b                   14.4328(17)
_cell_length_c                   10.2530(12)
_cell_measurement_reflns_used    3015
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      1.91
_cell_volume                     1581.8(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, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 'Bruker CCD diffractometer'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  MoK\a
_diffrn_measurement_method       'fine-focus sealed tube'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9283
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         'w\ scan'
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+1.0671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                2901
_reflns_number_total             3093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2579.cff
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8102437