3,4,5,6-Tetrahydro-2<i>H</i>-naphtho[1,2-<i>b</i>]pyran-2-spiro-2'-1',2',3',4'-tetrahydronaphthalene-1'-one
Quail, J. Wilson; Pandeya, Surendra N.; Dimmock, Jonathan R.; Acta Crystallographica Section C 55 (1999) 1349–1351; doi:10.1107/S0108270199005417

data_2008771
_publ_section_title
3,4,5,6-Tetrahydro-2<i>H</i>-naphtho[1,2-<i>b</i>]pyran-2-spiro-2'-1',2',3',4'-tetrahydronaphthalene-1'-one
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1349
_journal_page_last               1351
_journal_paper_doi               10.1107/S0108270199005417
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C22 H20 O2'
_chemical_formula_sum            'C22 H20 O2'
_chemical_formula_weight         316.399
_chemical_name_common
'dimer of 2-methylene-3,4-dihydo-1(2H)-naphthalenone'
_chemical_name_systematic
;
 3,4-dihydronaphthyl[2,3-b]tetrahydropyran-
2-spiro-2'-3,4-dihydro-1(2H)-naphthalenone
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.362(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0204(5)
_cell_length_b                   9.0398(10)
_cell_length_c                   22.5974(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      18.17
_cell_measurement_theta_min      10.38
_cell_volume                     1628.3(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'Xtal3.5 (Hall et al., 1997)'
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3762
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672.0
_exptl_crystal_size_max          .47
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.197
_refine_ls_extinction_coef       0.0072(13)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.6387P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.199
_reflns_number_gt                2825
_reflns_number_total             3286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1069.cif
_cod_data_source_block           DA1069
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.6387P] 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^)+(0.0491P)^2^+0.6387P] 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/c'
_cod_database_code               2008771