(5-Aminoisophthalato-κ<i>N</i>)triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) trihydrate
Huang, Han; Zhang, Kou-Lin; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m444–m445; doi:10.1107/S1600536811008919

data_2229874
_publ_section_title
;
 (5-Aminoisophthalato-\k<i>N</i>)triaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 trihydrate
;
_journal_coeditor_code           WM2464
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m444
_journal_page_last               m445
_journal_paper_doi               10.1107/S1600536811008919
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C8 H5 N O4) (C12 H8 N2) (H2 O)3], 3H2 O'
_chemical_formula_moiety         'C20 H19 N3 Ni O7, 3H2 O'
_chemical_formula_sum            'C20 H25 N3 Ni O10'
_chemical_formula_weight         526.14
_chemical_name_systematic
;
(5-Aminoisophthalato-\k<i>N</i>)triaqua(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')nickel(II) trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.5220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1039(10)
_cell_length_b                   13.9448(14)
_cell_length_c                   16.4237(16)
_cell_measurement_reflns_used    5121
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.3
_cell_volume                     2303.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;atomic coordinates taken from an isotypic structure
(Zhang <i>et al.</i>, 2010)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20080
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5258
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3702
_reflns_number_total             5258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2464.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229874
_cod_database_fobs_code          2229874