Methyl 3',6'-Bis(chloromethyl)-2,2'-dimethoxy-1,1'-binaphthalene-3-carboxylate
Pakhomova, Svetlana; Kratochvíl, Bohumil; Lellek, Vít; Stibor, Ivan; Acta Crystallographica Section C 53 (1997) 1871–1873; doi:10.1107/S0108270197010172

data_2006820
_publ_contact_author
;
  Svetlana Pakhomova
  Department of Solid State Chemistry
  Institute of Chemical Technology
  Technicka 5, 166 28 Prague 6,
  Czech Republic
;
_publ_section_title
;
 Methyl
 3',6'-Bis(chloromethyl)-2,2'-dimethoxy-1,1'-binaphthalene-3-carboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1871
_journal_page_last               1873
_journal_paper_doi               10.1107/S0108270197010172
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C26 H22 Cl2 O4'
_chemical_formula_sum            'C26 H22 Cl2 O4'
_chemical_formula_weight         469.34
_chemical_name_systematic
;methyl
 3',6'-bis(chloromethyl)-2,2'-dimethoxy-1,1'-binaphthalene-3-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5840(10)
_cell_length_b                   16.066(3)
_cell_length_c                   16.097(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      48
_cell_volume                     2217.0(6)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (B.A. Frenz & Associates, 1982)'
_computing_data_reduction        SDP
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8369
_diffrn_reflns_theta_max         70.83
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.90
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type
'semi-empirical, based on \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_obs          .0664
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1171P)^2^+0.9778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2026
_refine_ls_wR_factor_obs         .1892
_reflns_number_observed          3684
_reflns_number_total             4125
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1060.cif
_cod_data_source_block           lellek
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1171P)^2^+0.9778P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1171P)^2^+0.9778P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006820