Bis{bis[1-methoxy-2-(2-methoxyethoxy)ethane-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'']sodium} 1,1,2,2-tetraphenylethane-1,2-diide
Minyaev, Mikhail E.; Ellis, John E.; Acta Crystallographica Section E 70 (2014) m249–m250; doi:10.1107/S1600536814012823

data_2239643
_publ_section_title
;
 Bis{bis[1-methoxy-2-(2-methoxyethoxy)ethane-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'']sodium}
 1,1,2,2-tetraphenylethane-1,2-diide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m249
_journal_page_last               m250
_journal_paper_doi               10.1107/S1600536814012823
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Na (C6 H14 O3)2]2 (C26 H20)'
_chemical_formula_moiety         '2(C12 H28 Na O6 +), C26 H20 2-'
_chemical_formula_sum            'C50 H76 Na2 O12'
_chemical_formula_weight         915.08
_chemical_name_common
'Bis[bis(diglyme)sodium] 1,1,2,2-tetraphenylethane-1,2-diide'
_chemical_name_systematic
;Bis{bis[1-methoxy-2-(2-methoxyethoxy)ethane-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'']sodium}
1,1,2,2-tetraphenylethane-1,2-diide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 92.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.048(2)
_cell_length_b                   24.165(5)
_cell_length_c                   20.978(4)
_cell_measurement_reflns_used    4057
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.1995
_cell_measurement_theta_min      2.1995
_cell_volume                     5087.1(18)
_computing_cell_refinement
'CELL_NOW (Sheldrick, 2003) and SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material
'SHELXTL2012 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6286
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         1.685
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.745687
_exptl_absorpt_correction_T_min  0.656999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+4.6083P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                5347
_reflns_number_total             6286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pj2012sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5087.0(18)
_cod_database_code               2239643
_cod_database_fobs_code          2239643
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              96147
_shelx_res_checksum              37776
_shelxl_version_number           .000002012