Synthesis and Characterization of 8-(Dimethylamino)-1-naphthyl Derivatives of Aluminum, Gallium, and Indium
Gregory S. Hair; Scott L. Battle; Andreas Decken; Alan H. Cowley; Richard A. Jones; Inorganic Chemistry 39 (2000) 27–31; doi:10.1021/ic990707q

data_4300067
_publ_section_title
;
Synthesis and Characterization of 8-(Dimethylamino)-1-naphthyl Derivatives
of Aluminum, Gallium, and Indium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              27
_journal_page_last               31
_journal_paper_doi               10.1021/ic990707q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H12 Cl2 Ga N'
_chemical_formula_weight         310.85
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.05(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.552(2)
_cell_length_b                   10.833(2)
_cell_length_c                   9.601(2)
_cell_measurement_temperature    293(2)
_cell_volume                     654.9(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1231
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2164
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.480
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             312
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1535
_refine_ls_wR_factor_obs         0.1362
_reflns_number_observed          1494
_reflns_number_total             1730
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4300067