Crystal and Molecular Structures of Two Phthalocyanines, Chloro(phthalocyaninato)gallium(III) (ClGaPc) and µ-Oxobis(phthalocyaninato)gallium(III) (PcGaOGaPc)
Zugenmaier, Peter; Crystals 14 (2024) 182–; doi:10.3390/cryst14020182

data_1571107
_publ_section_title
;
 Crystal and Molecular Structures of Two Phthalocyanines,
 Chloro(phthalocyaninato)gallium(III) (ClGaPc) and
 &#x00B5;-Oxobis(phthalocyaninato)gallium(III) (PcGaOGaPc)
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              182
_journal_paper_doi               10.3390/cryst14020182
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C64 H32 Ga2 N16 O'
_chemical_formula_weight         1180.50
_chemical_name_systematic        \m-oxo-bis(phthalocyaninatogallium(III)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.03(2)
_cell_angle_beta                 94.94(2)
_cell_angle_gamma                89.98(2)
_cell_formula_units_Z            1
_cell_length_a                   7.848(2)
_cell_length_b                   12.529(3)
_cell_length_c                   12.720(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      13
_cell_volume                     1245.9(5)
_computing_cell_refinement       'CELDIM, Enraf-Nonius'
_computing_data_collection       'MolEN, Enraf-Nonius'
_computing_data_reduction        'XCAD4NV, HARMS 93'
_computing_molecular_graphics    SCHAKAL99
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR2014
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_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            3336
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        22.022
_diffrn_reflns_theta_max         22.022
_diffrn_reflns_theta_min         1.607
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.148
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       platelet
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.3802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2605
_reflns_number_total             3059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            PcGaOGaPc.cif
_cod_data_source_block           PcGaOGaPc
_cod_depositor_comments
;

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         590.25
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C32 H16 Ga1 N8 O0.50'
_cod_database_code               1571107
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              12142
_shelx_hkl_checksum              3677