2,2'-Biadamantane
Mielke, Karsten; Fry, James L.; Finnen, Daniel C.; Pinkerton, A. Alan; Acta Crystallographica Section C 50 (1994) 267–269; doi:10.1107/S0108270193008170

data_2009501
_publ_section_title
;
 2,2'-Biadamantane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              267
_journal_page_last               269
_journal_paper_doi               10.1107/S0108270193008170
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C20 H30'
_chemical_formula_weight         270.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source
' International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 103.19(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4.00
_cell_length_a                   9.306(2)
_cell_length_b                   9.184(2)
_cell_length_c                   18.506(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     1539.9(6)
_computing_cell_refinement       CAD-4
_computing_data_collection       CAD-4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_IN_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution
'Direct methods in MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       Enraf_Nonius_CAD-4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1705
_diffrn_reflns_theta_max         25.97
_diffrn_standards_decay_%        1.32
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9598
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.1323
_refine_diff_density_min         -0.1561
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_coef       0.36E-05(3)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.514
_refine_ls_hydrogen_treatment    H_atoms_refined_isotropically
_refine_ls_number_parameters     152
_refine_ls_number_reflns         829
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          829
_reflns_number_total             1599
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            st1078.cif
_cod_data_source_block           biadamantane
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) + 0.0016
Fo^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/[\s^2^(Fo^2^) + 0.0016 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1539.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009501