[Gallium(III) protoporphyrin IX]2: A Soluble Diamagnetic Model for Malaria Pigment
D. Scott Bohle; Erin L. Dodd; Inorganic Chemistry 51 (2012) 4411–4413; doi:10.1021/ic2027303

data_4328965
_publ_section_title
;
 [Gallium(III) protoporphyrin IX]2: A Soluble Diamagnetic Model for
 Malaria Pigment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4411
_journal_page_last               4413
_journal_paper_doi               10.1021/ic2027303
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C83 H77 Ga2 N11 O8'
_chemical_formula_sum            'C83 H77 Ga2 N11 O8'
_chemical_formula_weight         1496.00
_chemical_name_common
'gallium(III) protoporphyrin-IX pyridine dimer'
_chemical_name_systematic
;
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6243(5)
_cell_length_b                   15.6195(7)
_cell_length_c                   17.6369(7)
_cell_measurement_reflns_used    5706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.66
_cell_measurement_theta_min      0.00
_cell_volume                     3412.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_radiation_source         'Incoatec I\muS Microsource '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12428
_diffrn_reflns_theta_full        70.99
_diffrn_reflns_theta_max         70.99
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  0.753410
_exptl_absorpt_correction_T_min  0.683519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs 2008/2'
_exptl_crystal_colour            'intense pink'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+1.2388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                5182
_reflns_number_total             6555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2027303_si_001.cif
_cod_data_source_block           twin4
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4328965