Synthesis and solid state characterization of hexacoordinated 1 : 1 ionic gallium(iii) complexes
Crispini, Alessandra; Ghedini, Mauro; De Franco, Irene; Aiello, Iolinda; La Deda, Massimo; Godbert, Nicolas; Bellusci, Anna; Dalton Transactions  (2008) 1186–1194; doi:10.1039/b716288j

data_7003462
_publ_section_title
;
 Synthesis and solid state characterization of hexacoordinated 1 : 1
 ionic gallium(iii) complexes
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1186
_journal_page_last               1194
_journal_paper_doi               10.1039/b716288j
_journal_year                    2008
_chemical_formula_moiety         '(C30 H24 Ga N4 O2), (N O3), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C30.5 H25 Cl Ga N5 O5'
_chemical_formula_weight         646.73
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.353(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5436(18)
_cell_length_b                   19.380(3)
_cell_length_c                   13.724(2)
_cell_measurement_reflns_used    4418
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      1.83
_cell_volume                     3037.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22887
_diffrn_reflns_theta_full        24.49
_diffrn_reflns_theta_max         24.49
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0676
_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^)+(0.1463P)^2^+1.7367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2327
_reflns_number_gt                3604
_reflns_number_total             5034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716288j.txt
_cod_data_source_block           (1a)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        3037.6(8)
_cod_original_sg_symbol_H-M      ' P 21/n '
_cod_original_formula_sum        'C30.50 H25 Cl Ga N5 O5'
_cod_database_code               7003462