<i>rac</i>-3,4-<i>trans</i>-Dichloro-1,2,3,4-tetrahydro-2-naphthyl acetate
Şahin, Ertan; Kishali, Nurhan; Kara, Yunus; Acta Crystallographica Section E 64 (2008) o2269–; doi:10.1107/S1600536808035563

data_2220258
_publ_section_title
;
 <i>rac</i>-3,4-<i>trans</i>-Dichloro-1,2,3,4-tetrahydro-2-naphthyl
 acetate
;
_journal_coeditor_code           KP2181
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2269
_journal_paper_doi               10.1107/S1600536808035563
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H12 Cl2 O2'
_chemical_formula_moiety         'C12 H12 Cl2 O2'
_chemical_formula_sum            'C12 H12 Cl2 O2'
_chemical_formula_weight         259.12
_chemical_name_systematic
;
rac-3,4-<i>trans</i>-Dichloro-1,2,3,4-tetrahydro-2-naphthyl acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.040(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.931(5)
_cell_length_b                   12.478(5)
_cell_length_c                   7.441(4)
_cell_measurement_reflns_used    6382
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5843
_cell_measurement_theta_min      2.2888
_cell_volume                     1178.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
;
Rigaku R-AXIS conversion
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            34473
_diffrn_reflns_theta_full        30.67
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 200
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'pale white'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
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_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                2486
_reflns_number_total             3627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2181.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220258
_cod_database_fobs_code          2220258