Structure of the monomethylgallium derivative of TMTAA (dibenzotetramethyltetraaza[14]annulene)
Alcock, N. W.; Blacker, N. C.; Errington, W.; Wallbridge, M. G. H.; Acta Crystallographica Section C 49 (1993) 1359–1361; doi:10.1107/S0108270193000484

data_2001537
_publ_section_title
;
 Structure of the monomethylgallium derivative of TMTAA
 (dibenzotetramethyltetraaza[14]annulene)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1359
_journal_page_last               1361
_journal_paper_doi               10.1107/S0108270193000484
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C23 H25 Ga N4'
_chemical_formula_weight         472.2
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1986)'
_cell_angle_alpha                107.78(2)
_cell_angle_beta                 107.83(2)
_cell_angle_gamma                107.74(2)
_cell_formula_units_Z            2
_cell_length_a                   9.023(3)
_cell_length_b                   11.740(3)
_cell_length_c                   11.861(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    290
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1023.2(6)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3859
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.4
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_description       'irregular blocks'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.84
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2684
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+gF^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          2684
_reflns_number_total             3859
_reflns_observed_criterion       I/\s(I)>=2.0
_cod_data_source_file            hu1029.cif
_cod_data_source_block           hu1029_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+gF^2^]' 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)+gF^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1023.3(5)
_cod_original_formula_sum        'C23 H25 Ga1 N4'
_cod_database_code               2001537