<i>catena</i>-Poly[[[tetraaqualanthanum(III)]-di-μ-isonicotinato-κ^4^<i>O</i>:<i>O</i>'] chloride]
Zhao, Jin-He; Acta Crystallographica Section E 68 (2012) m972–; doi:10.1107/S1600536812027778

data_2235499
_publ_section_title
;
 <i>catena</i>-Poly[[[tetraaqualanthanum(III)]-di-\m-isonicotinato-\k^4^<i>O</i>:<i>O</i>']
 chloride]
;
_journal_coeditor_code           HY2530
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m972
_journal_paper_doi               10.1107/S1600536812027778
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[La (C6 H4 N O2)2 (H2 O)4] Cl'
_chemical_formula_moiety         'C12 H16 La N2 O8 +, Cl -'
_chemical_formula_sum            'C12 H16 Cl La N2 O8'
_chemical_formula_weight         490.63
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetraaqualanthanum(III)]-di-\m-isonicotinato-
\k^4^<i>O</i>:<i>O</i>'] chloride]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.987(3)
_cell_length_b                   19.769(3)
_cell_length_c                   10.305(3)
_cell_measurement_reflns_used    3778
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.49
_cell_volume                     1830.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9336
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  0.4996
_exptl_absorpt_correction_T_min  0.4642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0232P)^2^+2.6828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                1442
_reflns_number_total             1652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2530.cif
_cod_data_source_block           I
_cod_database_code               2235499
_cod_database_fobs_code          2235499