Diaquabis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>](nitrato-κ^2^<i>O</i>,<i>O</i>')lanthanum(III) monohydrate
Kai, Zhao; Yin, Xian-Hong; Yu, Feng; Jie, Zhu; Lin, Cui-Wu; Fu, Fei-Long; Acta Crystallographica Section E 64 (2008) m410–m410; doi:10.1107/S1600536808001955

data_2217535
_publ_section_title
;Diaquabis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>](nitrato-\k^2^<i>O</i>,<i>O</i>')lanthanum(III)
 monohydrate
;
_journal_coeditor_code           HG2369
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m410
_journal_page_last               m410
_journal_paper_doi               10.1107/S1600536808001955
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[La (C11 H10 N3 O2)2 (N O3) (H2 O)2], H2 O'
_chemical_formula_moiety         'C22 H24 La N7 O9, H2 O'
_chemical_formula_sum            'C22 H26 La N7 O10'
_chemical_formula_weight         687.41
_chemical_name_systematic
;
Diaquabis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato-
\k^3^N,N',O](nitrato-\k^2^O,O')lanthanum(III) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.737(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.396(2)
_cell_length_b                   15.0270(18)
_cell_length_c                   10.1607(13)
_cell_measurement_reflns_used    8663
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.304
_cell_measurement_theta_min      2.35
_cell_volume                     2647.0(6)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD 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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13524
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.5526
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0425P)^2^+3.0256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                3941
_reflns_number_total             4656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2369.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217535
_cod_database_fobs_code          2217535