Aqua(2,4-dihydroxybenzoato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) 2,4-dihydroxybenzoate monohydrate
Qian Yang; Li Zhang; Duan-Jun Xu; Acta Crystallographica Section E 62 (2006) m2678–m2680; doi:10.1107/S160053680603772X

data_2210728
_publ_section_title
;Aqua(2,4-dihydroxybenzoato-\k<i>O</i>^1^)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 2,4-dihydroxybenzoate monohydrate
;
_journal_coeditor_code           NG2097
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2678
_journal_page_last               m2680
_journal_paper_doi               10.1107/S160053680603772X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ni (C7 H5 O4) (C12 H8 N2)2 (H2 O)] (C7 H5 O4), H2 O'
_chemical_formula_moiety         'C31 H23 N4 Ni O5 +, C7 H5 O4 -, H2 O'
_chemical_formula_sum            'C38 H30 N4 Ni O10'
_chemical_formula_weight         761.37
_chemical_name_systematic
;Aqua(2,4-dihydroxybenzoato-\kO^1^)bis(1,10-phenanthroline-\k^2^N,N')nickel(II)
2,4-dihydroxybenzoate
 monohydrate
;
_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                118.829(14)
_cell_angle_beta                 90.106(14)
_cell_angle_gamma                116.327(13)
_cell_formula_units_Z            2
_cell_length_a                   12.347(4)
_cell_length_b                   13.408(6)
_cell_length_c                   13.578(6)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      3.0
_cell_volume                     1697.1(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16731
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.038
_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^)+(0.0494P)^2^+0.1081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                5990
_reflns_number_total             7612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2097.cif
_cod_data_source_block           I
_cod_database_code               2210728
_cod_database_fobs_code          2210728