(Acridine)trimethylgallium‒Acridine (2/1)
Sun, H.-S.; Wang, X.-M.; Sun, X.-Z.; You, X.-Z.; Wang, J.-Z.; Acta Crystallographica Section C 52 (1996) 1184–1186; doi:10.1107/S0108270195014661

data_2004875
_publ_section_title
;
 (Acridine)trimethylgallium--Acridine (2/1)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1184
_journal_page_last               1186
_journal_paper_doi               10.1107/S0108270195014661
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ga (C1 H3)3 (C13 H9 N1)], 0.5C13 H9 N1'
_chemical_formula_moiety         'C16 H18 Ga N, 0.5C13 H9 N'
_chemical_formula_sum            'C22.5 H22.5 Ga N1.5'
_chemical_formula_weight         383.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                99.98(1)
_cell_angle_beta                 97.16(1)
_cell_angle_gamma                115.92(1)
_cell_formula_units_Z            2
_cell_length_a                   9.474(1)
_cell_length_b                   9.529(2)
_cell_length_c                   12.160(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     947.2(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1985a)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SDP OMEGA'
_computing_structure_refinement  SDP
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3707
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        8.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.534
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2758
_refine_ls_R_factor_obs          0.0385
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + (0.01F~o~)^2^ + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0393
_reflns_number_observed          2758
_reflns_number_total             3527
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1063.cif
_cod_data_source_block           fg1063a
_cod_depositor_comments
;
Added _atom_site_occupancy to
the atoms loop to complete the structure as from the reference

Luca Lutterotti  3/5/2013

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
(0.01F~o~)^2^ + 1.0]' 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~) + (0.01F~o~)^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_cell_volume        947.2
_cod_database_code               2004875