Sodium Bis(2,3-dimethylbutane-2,3-diolato)hydroxogermanate(IV)‒Methanol (1/3)
Chiang, H.-C.; Hwang, S.-F.; Ueng, C.-H.; Acta Crystallographica Section C 51 (1995) 1258–1260; doi:10.1107/S0108270194013934

data_2003700
_publ_section_title
;
 Sodium
 Bis(2,3-dimethylbutane-2,3-diolato)hydroxogermanate(IV)--Methanol
 (1/3)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1258
_journal_page_last               1260
_journal_paper_doi               10.1107/S0108270194013934
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'evaporation from water'
_chemical_formula_moiety         'C15 H37 Ge1 Na1 O8'
_chemical_formula_sum            'C15 H37 Ge Na O8'
_chemical_formula_weight         441.03
_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_type_scat_source           IntTabIV
_cell_angle_alpha                86.88(4)
_cell_angle_beta                 80.46(3)
_cell_angle_gamma                66.59(6)
_cell_formula_units_Z            2
_cell_length_a                   10.235(5)
_cell_length_b                   10.249(8)
_cell_length_c                   11.810(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    218
_cell_measurement_theta_max      13.11
_cell_measurement_theta_min      10.12
_cell_volume                     1121.1(12)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2927
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        +-3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.40
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      1.3
_exptl_crystal_density_method    'flotation in CH~2~Cl~2~/C~2~H~5~OH'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       2.1(5)\mm
_refine_ls_extinction_method
'secondary extinction (NRCVAX; Larsen et al., 1'
_refine_ls_goodness_of_fit_obs   2.59
_refine_ls_hydrogen_treatment
'H-atom positions taken from \DF map and not r'
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2646
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          2646
_reflns_number_total             2917
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            mu1145.cif
_cod_data_source_block           mu1145a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^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^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1121.0(10)
_cod_original_formula_sum        'C15 H37 Ge1 Na1 O8'
_cod_database_code               2003700