(C~18~H~36~N~2~O~6~Na)~2~[Ta~6~Cl~12~(CH~3~O)~6~].6CH~3~OH with partial substitution of CH~3~O^{-^} by OH^{-^}
Beck, U.; Borrmann, H.; Simon, A.; Acta Crystallographica Section C 50 (1994) 695–697; doi:10.1107/S0108270193008546

data_2009732
_publ_section_title
;
 (C~18~H~36~N~2~O~6~Na)~2~[Ta~6~Cl~12~(CH~3~O)~6~].6CH~3~OH with
 partial substitution of CH~3~O^{-^} by OH^{-^}
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              695
_journal_page_last               697
_journal_paper_doi               10.1107/S0108270193008546
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C36 H72 N4 O12 Na2,C6 H18 Cl12 O6 Ta6'
_chemical_formula_sum            'C48 H114 Cl12 N4 Na2 O24 Ta6'
_chemical_formula_weight         2688.5
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   15.068(2)
_cell_length_b                   15.068(2)
_cell_length_c                   32.303(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    173
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      13
_cell_volume                     6351.6(17)
_diffrn_measurement_device       'Syntex P2~1~ four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            2504
_diffrn_reflns_theta_max         24
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.087
_exptl_absorpt_correction_T_max  0.7971
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   'empirical, \y-scans'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       'hexagonal platelet'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.2085
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1846
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/{[\s^2^(F) + 0.0001F^2^][1-exp{-4(sin\q/\l)^2^}]}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0427
_reflns_number_observed          1846
_reflns_number_total             2230
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            sh1052.cif
_cod_data_source_block           sh1052a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/{[\s^2^(F) +
0.0001F^2^][1-exp{-4(sin\q/\l)^2^}]}' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/{[\s^2^(F) + 0.0001F^2^][1-exp{-4(sin\q/\l)^2^}]}'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2023-05-16
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_sg_symbol_H-M   'R -3'
_cod_original_cell_volume        6352(2)
_cod_database_code               2009732