Di-μ-aqua-bis{aqua[<i>N</i>,<i>N</i>'-bis(furan-2-ylmethylene)hydrazine-κ^2^<i>N</i>,<i>O</i>](perchlorato-κ<i>O</i>)sodium}
Bai, Yan; Pan Xiao-Jing; Dang, Dong-Bin; Wang, Jing-Ping; Acta Crystallographica Section E 62 (2006) m2400–m2402; doi:10.1107/S1600536806034167

data_2210722
_publ_section_title
Di-\m-aqua-bis{aqua[<i>N</i>,<i>N</i>'-bis(furan-2-ylmethylene)hydrazine-\k^2^<i>N</i>,<i>O</i>](perchlorato-\k<i>O</i>)sodium}
_journal_coeditor_code           NG2084
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2400
_journal_page_last               m2402
_journal_paper_doi               10.1107/S1600536806034167
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Na2 (Cl O4)2 (C10 H8 N2 O2)2 (H2 O1)4]'
_chemical_formula_moiety         'C20 H24 Cl2 N4 Na2 O16'
_chemical_formula_sum            'C20 H24 Cl2 N4 Na2 O16'
_chemical_formula_weight         693.31
_chemical_name_systematic
;
Di-\m-aqua-bis{aqua[N,N'-bis(furan-2-ylmethylene)hydrazine-
\k^2^N,O](perchlorato-\kO)sodium}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                73.8820(10)
_cell_angle_beta                 81.4730(10)
_cell_angle_gamma                74.0580(10)
_cell_formula_units_Z            1
_cell_length_a                   6.55650(10)
_cell_length_b                   9.9647(2)
_cell_length_c                   12.4108(2)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.24
_cell_measurement_theta_min      2.82
_cell_volume                     746.73(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \f/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.363
_refine_ls_extinction_coef       0.095(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.347
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.072P)^2^+0.3846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                2407
_reflns_number_total             2621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2084.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2210722
_cod_database_fobs_code          2210722