[(thf )6Ba6(dmpz)8{(OSiMe2)2O}2] (dmpz = 3,5-dimethylpyrazolate): a molecule with six barium cations in a plane capped by two siloxane dianions and framed by eight dmpz anions †
Steiner, Alexander; Lawson, Gavin T.; Walfort, Bernhard; Leusser, Dirk; Stalke, Dietmar; Journal of the Chemical Society, Dalton Transactions  (2001) 219–; doi:10.1039/b009121i

data_7702514
_publ_section_title
;
 [(thf&#x200A;)6Ba6(dmpz)8{(OSiMe2)2O}2]
 (dmpz&#x2005;=&#x2005;3,5-dimethylpyrazolate): a molecule with six barium
 cations in a plane capped by two siloxane dianions and framed by eight
 dmpz anions&#x200A;&#x2020;
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              219
_journal_paper_doi               10.1039/b009121i
_journal_year                    2001
_chemical_formula_sum            'C72 H128 Ba6 N16 O12 Si4'
_chemical_formula_weight         2346.30
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.416(3)
_cell_length_b                   13.944(2)
_cell_length_c                   32.317(4)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     9651(2)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Stoe-Siemens AED'
_diffrn_measurement_method       'profile fitted data from 2theta/omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6384
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   'semi-empirical with 213 psi-scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         .706
_refine_diff_density_min         -.691
_refine_diff_density_rms
'.146 CIF FILE FOR DALTON MANUSCRIPT B009121I <<1.cif>>'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0273P)^2^+91.0317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1098
_refine_ls_wR_factor_obs         0.0900
_reflns_number_observed          4501
_reflns_number_total             6312
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009121i.txt
_cod_data_source_block           dash3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.0273P)^2^+91.0317P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to 'w=1/[s^2^(Fo^2^)+(
0.0273P)^2^+91.0317P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9650.7(23)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7702514