Aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(pyridine-2,6-dicarboxylato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II) monohydrate
Palani Ramadevi; Sudalaiandi Kumaresan; Neeraj Sharma; Acta Crystallographica Section E 62 (2006) m2957–m2959; doi:10.1107/S1600536806040220

data_2210909
_publ_section_title
;Aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(pyridine-2,6-dicarboxylato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II)
 monohydrate
;
_journal_coeditor_code           BV2034
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2957
_journal_page_last               m2959
_journal_paper_doi               10.1107/S1600536806040220
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C7 H3 N O4) (C12 H8 N2)] , H2 O'
_chemical_formula_moiety         'C19 H13 N3 Ni O5 , H2 O'
_chemical_formula_sum            'C19 H15 N3 Ni O6'
_chemical_formula_weight         440.03
_chemical_name_systematic
;
[Aqua(pyridine-2,6-dicarboxylato-\k^3^N,O,O')(1,10-phenanthroline-
\k^2^N,N')nickel(II)] monohydrate
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.777(9)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.686(5)
_cell_length_b                   27.285(13)
_cell_length_c                   19.169(9)
_cell_measurement_reflns_used    33411
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.33
_cell_volume                     5404(4)
_computing_cell_refinement       'Please provide missing details'
_computing_data_collection       'Please provide missing details'
_computing_data_reduction        'Please provide missing details'
_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_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'CCD; rotation images; thin-slice'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33411
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.00031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         12839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0417P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                9027
_reflns_number_total             12839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H15 N3 Ni1 O6'
_cod_database_code               2210909
_cod_database_fobs_code          2210909