Preparation, Characterization, and Luminescence Properties of Gallium-Metal Face-to-Face Diporphyrins (M = H2, GaL, Ru(CO)(OH), Co)
Pierre D. Harvey; Nathalie Proulx; Geneviève Martin; Marc Drouin; Daniel J. Nurco; Kevin M. Smith; Frédéric Bolze; Claude P. Gros; Roger Guilard; Inorganic Chemistry 40 (2001) 4134–4142; doi:10.1021/ic001446j

data_4320043
_publ_section_title
;
 Preparation, Characterization, and Luminescence Properties of
 Gallium-Metal Face-to-Face Diporphyrins (M = H2, GaL, Ru(CO)(OH), Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4134
_journal_page_last               4142
_journal_paper_doi               10.1021/ic001446j
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C80 H84 Ga2 N8 O2, 3.8(C H3 OH)'
_chemical_formula_sum            'C83.8 H99.2 Ga2 N8 O5.8'
_chemical_formula_weight         1452.81
_chemical_name_common            'DPA [GaOMe]~2~'
_chemical_name_systematic
;
    ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.916(2)
_cell_length_b                   19.428(3)
_cell_length_c                   23.213(5)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.86
_cell_volume                     7610(2)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        XDISK
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL V. 5.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Syntex P2~1~'
_diffrn_measurement_method       '\q -2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15593
_diffrn_reflns_theta_full        56.85
_diffrn_reflns_theta_max         56.85
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
    XABS2, an empirical absorption program.
    S.R. Parkin, B. Moezzi, and H. Hope, J. Appl. Crystallogr., 1995, V. 58,
    p. 53.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         10540
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0960
_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^)+(0.1370P)^2^+20.4902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2749
_reflns_number_gt                6223
_reflns_number_total             10540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001446j_1.cif
_cod_data_source_block           61xd
_cod_depositor_comments
;
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 
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_cod_database_code               4320043