Dimethyl (1,1'-binaphthyl-2,2'-dioxy)diacetate
Mustafa, Asra; Shah, Muhammad Raza; Khatoon, Maimoona; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) o911–; doi:10.1107/S1600536809010824

data_2221559
_publ_section_title
;
 Dimethyl (1,1'-binaphthyl-2,2'-dioxy)diacetate
;
_journal_coeditor_code           XU2498
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o911
_journal_paper_doi               10.1107/S1600536809010824
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H22 O6'
_chemical_formula_moiety         'C26 H22 O6'
_chemical_formula_sum            'C26 H22 O6'
_chemical_formula_weight         430.44
_chemical_name_systematic
;
Dimethyl (1,1'-binaphthyl-2,2'-dioxy)diacetate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1288(5)
_cell_length_b                   29.4390(10)
_cell_length_c                   8.3518(3)
_cell_measurement_reflns_used    1966
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      2.3
_cell_volume                     4211.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17329
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_exptl_absorpt_coefficient_mu    0.096
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1808
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+9P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                2613
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2498.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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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        4211.5(3)
_cod_database_code               2221559
_cod_database_fobs_code          2221559