A C~20~ 2:3 formaldehyde–cyclohexanone adduct
M. Gary Newton; Richard K. Hill; Acta Crystallographica Section C 50 (1994) 1969–1971; doi:10.1107/S0108270194005743

data_2010273
_publ_section_title
;
 A C~20~ 2:3 formaldehyde--cyclohexanone adduct
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1969
_journal_page_last               1971
_journal_paper_doi               10.1107/S0108270194005743
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H30 O3'
_chemical_formula_sum            'C20 H30 O3'
_chemical_formula_weight         318.46
_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'
_atom_type_scat_source
; Cromer \& Waber (1974) for non-H atoms and Stewart, Davidson \&
Simpson (1965) for H atoms
;
_cell_angle_alpha                90
_cell_angle_beta                 95.965(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9470(10)
_cell_length_b                   7.3850(10)
_cell_length_c                   17.8170(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      20.0
_cell_volume                     1694.3(3)
_computing_cell_refinement       ' CAD-4 Software'
_computing_data_collection       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
' TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2636
_diffrn_reflns_theta_max         74.90
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        -0.68
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       needle
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         -0.22
_refine_diff_density_min         0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.160
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1968
_reflns_number_total             2636
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1137.cif
_cod_data_source_block           2:3_Formaldehyde-Cyclohexanone_Adduct
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 53 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1694.2(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010273