Redetermination of di-μ-bromo-bis[(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-<i>N</i>,<i>N</i>')lithium]
Henderson, Kenneth W.; Kennedy, Alan R.; Kerr, William J.; Moran, Paul H.; Acta Crystallographica Section C 55 (1999) IUC9900078–; doi:10.1107/S0108270199099096

data_2008827
_publ_section_title
;Redetermination of
 di-\m-bromo-bis[(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-<i>N</i>,<i>N</i>')lithium]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900078
_journal_paper_doi               10.1107/S0108270199099096
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Li2 Br2 (C6 H16 N2)2]'
_chemical_formula_moiety         'C12 H32 Br2 Li2 N4 '
_chemical_formula_sum            'C12 H32 Br2 Li2 N4'
_chemical_formula_weight         406.10
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 112.48(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.904(4)
_cell_length_b                   12.042(2)
_cell_length_c                   15.436(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    173
_cell_measurement_theta_max      7.73
_cell_measurement_theta_min      6.30
_cell_volume                     2044.6(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
;
MSC/AFC Diffractometer Control (Molecular Structure Corporation, 1985)
;
_computing_data_reduction
;
teXsan (Molecular Structure Corporation, 1993)
;
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4993
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       tabular
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.228
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0486
_refine_ls_wR_factor_obs         0.0403
_reflns_number_observed          2393
_reflns_number_total             3938
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qa0138.cif
_cod_data_source_block           Pauls
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 52 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2044.5(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H32 Br2 Li2 N4 '
_cod_database_code               2008827