An Inorganic <i>N</i>-Amino Analogue of Pyrrole: a Five-Membered Ring with Methylhydrazine and Two B Atoms as Building Blocks
Engelhardt, U.; Park, S. S.; Acta Crystallographica Section C 52 (1996) 3248–3250; doi:10.1107/S0108270196010232

data_2005795
_publ_section_title
;
 An Inorganic <i>N</i>-Amino Analogue of Pyrrole: a Five-Membered Ring
 with Methylhydrazine and Two B Atoms as Building Blocks
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3248
_journal_page_last               3250
_journal_paper_doi               10.1107/S0108270196010232
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H18 B2 N4'
_chemical_formula_weight         263.946
_chemical_name_systematic
' 1-methyl-4-methylamino-3,5-diphenyl-1,2,4,3,5-triazadiborole'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   21.86(2)
_cell_length_b                   12.48(2)
_cell_length_c                   11.047(8)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      6
_cell_volume                     3014(6)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'Xtal3.0 (Hall & Stewart, 1990)'
_computing_structure_solution    'MULTAN77 (Main et al., 1977)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2650
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        '<1.5 '
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       0.29(6)
_refine_ls_extinction_method     'isotropic (Larson, 1967)'
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_goodness_of_fit_obs   1.99
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           'full matrix'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     254
_refine_ls_number_reflns
'1852 reflections, including unobserved reflections with |F~c~| > |F~o~|'
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_obs          0.080
_refine_ls_shift/esd_max         0.057
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.197
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          1108
_reflns_number_total             2650
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1263.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3013(6)
_cod_database_code               2005795