Poly[[(<i>{μ</i>}~4~-iminiodiacetato)bis(<i>{μ</i>}~3~-iminodiacetato)lanthanum(III)nickel(II)] monohydrate]
Hu, Xiang-Yang; Ren, Yan-Ping; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2124–m2125; doi:10.1107/S1600536807032904

data_2214719
_publ_section_title
;Poly[[(<i>{\m</i>}~4~-iminiodiacetato)bis(<i>{\m</i>}~3~-iminodiacetato)lanthanum(III)nickel(II)]
 monohydrate]
;
_journal_coeditor_code           HJ3046
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2124
_journal_page_last               m2125
_journal_paper_doi               10.1107/S1600536807032904
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[La Ni (C4 H5 N O4)2 (C4 H6 N O4)], H2 O'
_chemical_formula_moiety         'C12 H16 La N3 Ni O12, H2 O'
_chemical_formula_sum            'C12 H18 La N3 Ni O13'
_chemical_formula_weight         609.91
_chemical_name_systematic
;Poly[[(\m~4~-iminiodiacetato)bis(\m~3~-iminodiacetato)lanthanum(III)nickel(II)]
monohydrate]
;
_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                 114.7320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7390(4)
_cell_length_b                   23.8590(10)
_cell_length_c                   8.5312(4)
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     1800.50(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \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  0.020
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7464
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.466
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2049
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.26
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.024
_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^)+(0.0250P)^2^+7.2608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                2046
_reflns_number_total             2049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3046.cif
_cod_data_source_block           I
_cod_original_cell_volume        1800.50(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214719
_cod_database_fobs_code          2214719