7-Methoxy-1-[1-(6-methoxy-2-naphthoyl)ethyl]-2-methyl-2,3-dihydro-1<i>H</i>-cyclopenta[<i>a</i>]naphthalen-3-one
Yu , Jianhua; Hu, Yulai; Huang, Qibin; Yu, Kaibei; Yang, Shiyan; Acta Crystallographica Section C 54 (1998) 2009–2011; doi:10.1107/S0108270198009135

data_2007899
_publ_section_title
7-Methoxy-1-[1-(6-methoxy-2-naphthoyl)ethyl]-2-methyl-2,3-dihydro-1<i>H</i>-cyclopenta[<i>a</i>]naphthalen-3-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2009
_journal_page_last               2011
_journal_paper_doi               10.1107/S0108270198009135
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C29 H26 O4'
_chemical_formula_sum            'C29 H26 O4'
_chemical_formula_weight         438.50
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.204(2)
_cell_length_b                   14.957(2)
_cell_length_c                   6.5270(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.23
_cell_measurement_theta_min      3.22
_cell_volume                     1163.6(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2287
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        1.83
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colouress
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tabular prism'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.127
_refine_ls_extinction_coef       0.0157(19)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_number_parameters     303
_refine_ls_number_reflns         2015
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                1443
_reflns_number_total             2017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1195.cif
_cod_data_source_block           1
_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^)+(0.0441P)^2^] 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^)+(0.0441P)^2^]
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 c'
_cod_database_code               2007899
_cod_database_fobs_code          2007899