Bis(μ-2-methyl-8-oxidoquinolin-1-ium-κ^2^<i>O</i>:<i>O</i>)bis[(acetato-κ^2^<i>O</i>,<i>O</i>')(2-methyl-8-oxidoquinolin-1-ium-κ<i>O</i>)bis(nitrato-κ^2^<i>O</i>,<i>O</i>')lanthanum(III)]
Fazaeli, Yousef; Amini, Mostafa M.; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m163–; doi:10.1107/S1600536809055743

data_2224861
_publ_section_title
Bis(\m-2-methyl-8-oxidoquinolin-1-ium-\k^2^<i>O</i>:<i>O</i>)bis[(acetato-\k^2^<i>O</i>,<i>O</i>')(2-methyl-8-oxidoquinolin-1-ium-\k<i>O</i>)bis(nitrato-\k^2^<i>O</i>,<i>O</i>')lanthanum(III)]
_journal_coeditor_code           BT5149
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m163
_journal_paper_doi               10.1107/S1600536809055743
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[La2 (C10 H9 N O)4 (C2 H3 O2)2 (N O3)4]'
_chemical_formula_moiety         'C44 H42 La2 N8 O20'
_chemical_formula_sum            'C44 H42 La2 N8 O20'
_chemical_formula_weight         1280.68
_chemical_name_systematic
;
Bis(\m-2-methyl-8-oxidoquinolin-1-ium-\k^2^<i>O</i>:<i>O</i>)bis[(acetato-
\k^2^<i>O</i>,<i>O</i>')(2-methyl-8-oxidoquinolin-1-ium-
\k<i>O</i>)bis(nitrato-\k^2^<i>O</i>,<i>O</i>')lanthanum(III)]
;
_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                 104.8200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3686(8)
_cell_length_b                   17.5807(12)
_cell_length_c                   13.0265(10)
_cell_measurement_reflns_used    7894
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.2
_cell_volume                     2517.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15685
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.765
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0493P)^2^+4.7409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                4544
_reflns_number_total             5769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5149.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224861
_cod_database_fobs_code          2224861