3(5)-(1-Adamantyl)pyrazoles: chemistry and molecular structure †
Claramunt, Rosa María; López, Concepción; García, María de los Angeles; Pierrot, Marcel; Giorgi, Michel; Elguero, José; Journal of the Chemical Society, Perkin Transactions 2  (2000) 2049–; doi:10.1039/b004690f

data_7213398
_publ_section_title
;
 3(5)-(1-Adamantyl)pyrazoles: chemistry and molecular
 structure&#x200A;&#x2020;
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2049
_journal_paper_doi               10.1039/b004690f
_journal_year                    2000
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C13 H18 Br N2 '
_chemical_formula_sum            'C13 H18 Br N2'
_chemical_formula_weight         282.226
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00(1)
_cell_angle_beta                 152.539(1)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            16
_cell_length_a                   20.8303(9)
_cell_length_b                   18.8385(9)
_cell_length_c                   28.3817(9)
_cell_measurement_reflns_used    31742
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1
_cell_volume                     5135.9(4)
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maxus(Mackay et al., 1999)'
_computing_structure_refinement  'maxus(Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       phi-scan
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8607
_diffrn_reflns_theta_max         25.02
_exptl_absorpt_coefficient_mu    3.18
_exptl_absorpt_correction_T_max  1.380
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2351
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.60
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.507
_refine_ls_goodness_of_fit_gt    1.654
_refine_ls_goodness_of_fit_ref   1.654
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         4615
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     ' w = 1 / ( s^2^(Fo^2^) + 0.03000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_gt          0.056
_refine_ls_wR_factor_ref         0.056
_reflns_d_resolution_high        0.65
_reflns_d_resolution_low         1.85
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -27
_reflns_number_gt                4615
_reflns_number_total             8450
_reflns_threshold_expression     'I> 2.00 sigma(I)'
_cod_data_source_file            b004690fsup1.cif
_cod_data_source_block           global
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom, diff' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_original_formula_sum        'C13 H18 Br N2 '
_cod_database_code               7213398