Inverse aggregation behavior of alkali-metal triazenides.
Lee, Hyui Sul; Niemeyer, Mark; Inorganic chemistry 45 (2006) 6126–6128; doi:10.1021/ic060873f

data_4350430
_publ_section_title
;
 Inverse aggregation behavior of alkali-metal triazenides.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6126
_journal_page_last               6128
_journal_paper_doi               10.1021/ic060873f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C42 H54 Cs N3'
_chemical_formula_weight         733.79
_chemical_melting_point          349(9)
_chemical_name_systematic
; 
 '((1,3-bis-(2',4',6'-triisopropylbiphenyl-2))
(triazenido-N,N'))cesium' 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.37(2)
_cell_angle_beta                 106.21(2)
_cell_angle_gamma                101.89(2)
_cell_formula_units_Z            2
_cell_length_a                   9.538(3)
_cell_length_b                   13.232(4)
_cell_length_c                   16.727(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1919.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7202
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.768
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6756
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                4543
_reflns_number_total             6756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060873f_si.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '340-358 K' was changed to
'349(9)' -- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350430