(Ethane-1,2-diyl)bis[bis(3-methoxypropyl)methylphosphonium] bis(tetraphenylborate) diethyl ether solvate
Crossland, Justin L; Zakharov, Lev N; Tyler, David R; Acta Crystallographica Section E 64 (2008) o1111–; doi:10.1107/S1600536808013962

data_2218580
_publ_section_title
;
 (Ethane-1,2-diyl)bis[bis(3-methoxypropyl)methylphosphonium]
 bis(tetraphenylborate) diethyl ether solvate
;
_journal_coeditor_code           YA2073
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1111
_journal_paper_doi               10.1107/S1600536808013962
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'C20 H46 O4 P2 2+, 2(C24 H20 B1 -), C4 H10 O1'
_chemical_formula_moiety
'C20 H46 O4 P2 2+, 2(C24 H20 B1 -), C4 H10 O1'
_chemical_formula_sum            'C72 H96 B2 O5 P2'
_chemical_formula_weight         1125.1
_chemical_name_systematic
;
(Ethane-1,2-diyl)bis[bis(3-methoxypropyl)methylphosphonium]
bis(tetraphenylborate) diethyl ether solvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Bruker SHELXTL 6.10'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.548(4)
_cell_length_b                   12.6038(11)
_cell_length_c                   13.1767(12)
_cell_measurement_reflns_used    7356
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.2
_cell_volume                     6568.0(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.024
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_diffrn_reflns_limit_h_min       -50
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71930
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.13
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995; Blessing, 1995)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
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_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details 'Flack (1983); 6847 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(5)
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0832P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.110
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                12932
_reflns_number_total             14334
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2073.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6567.9(10)
_cod_database_code               2218580
_cod_database_fobs_code          2218580