(5a<i>R</i>,9a<i>R</i>)-2,4-Dimethyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepine
Jordan, Richard F.; Black, David G.; Swenson, Dale C.; Acta Crystallographica Section C 54 (1998) 1030–1033; doi:10.1107/S0108270198001279

data_2007424
_publ_section_title
(5a<i>R</i>,9a<i>R</i>)-2,4-Dimethyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepine
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1030
_journal_page_last               1033
_journal_paper_doi               10.1107/S0108270198001279
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C11 H18 N2'
_chemical_formula_sum            'C11 H18 N2'
_chemical_formula_weight         178.27
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 130.77(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.603(5)
_cell_length_b                   6.7430(10)
_cell_length_c                   12.136(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1029.0(6)
_computing_cell_refinement       'CAD4 system (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD-4 system (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'MULTAN (Main et. al., 1980)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\q-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4006
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_obs          .0439
_refine_ls_shift/esd_max         -0.026
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.2726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1092
_refine_ls_wR_factor_obs         .1030
_reflns_number_observed          2135
_reflns_number_total             2571
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1368.cif
_cod_data_source_block           diazepine
_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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.2726P] 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^)+(0.0514P)^2^+0.2726P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1029.0(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2007424