Sodium Bis[1,2-ethanediolato(2–)](hydroxyethoxo)silicate(1–) Acetonitrile Solvate, Na[Si(C~2~H~4~O~2~)~2~(C~2~H~5~O~2~)].0.25C~2~H~3~N
Gainsford, G.J.; Kemmitt, T.; Milestone, N.B.; Acta Crystallographica Section C 51 (1995) 8–10; doi:10.1107/S010827019400702X

data_2010396
_publ_section_title
;
 Sodium Bis[1,2-ethanediolato(2--)](hydroxyethoxo)silicate(1--)
 Acetonitrile Solvate,
 Na[Si(C~2~H~4~O~2~)~2~(C~2~H~5~O~2~)].0.25C~2~H~3~N
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              8
_journal_page_last               10
_journal_paper_doi               10.1107/S010827019400702X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H13 Na1 O6 Si1,0.25(C2 H3 N1)'
_chemical_formula_sum            'C6.5 H13.75 N0.25 Na O6 Si'
_chemical_formula_weight         242.6
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.963(4)
_cell_length_b                   15.963(4)
_cell_length_c                   8.525(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    124
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      4.9
_cell_volume                     2172.3(11)
_diffrn_measurement_device       'Nicolet P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2286
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.25
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_description       'Approximately cubic'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.260
_refine_ls_extinction_coef       0.67(10)
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   0.93
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1211
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w= [\s^2^(F~o~) + 0.0005|F~o~|^2^]^-2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1211
_reflns_number_total             2214
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            oh1063.cif
_cod_data_source_block           oh1063_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

    Adding symmetry operators '1/2-X,1/2-Y,Z' and '1/2-Y,X,Z' to the
    '_symmetry_equiv_pos_as_xyz' loop because supplemented set of
    symmetry operators are full set of 'P 4/n' spacegroup operators.

    Andrius Merkys
    2014-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w= [\s^2^(F~o~) +
0.0005|F~o~|^2^]^-2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w= [\s^2^(F~o~) + 0.0005|F~o~|^2^]^-2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2172.0(10)
_cod_original_formula_sum        'C6.5 H13.75 N0.25 Na1 O6 Si1'
_cod_database_code               2010396