Orienting the heterocyclic periphery: a structural model for chloroquine's antimalarial activity
Erin L. Dodd; D. Scott Bohle; Chem.Commun. 50 (2014) 13765–; doi:10.1039/C4cc05328A

data_7115898
_publ_section_title
;
 Orienting the heterocyclic periphery: a structural model for
 chloroquine's antimalarial activity
;
_journal_name_full               Chem.Commun.
_journal_page_first              13765
_journal_paper_doi               10.1039/C4cc05328A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C106 H122 Cl2 Ga2 N14 O10'
_chemical_formula_sum            'C57.75 H76.25 Cl Ga N7 O13.25'
_chemical_formula_weight         1185.68
_chemical_name_common            'gallium (III) PPIX chloroquine complex'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.328(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.9311(9)
_cell_length_b                   14.6378(3)
_cell_length_c                   28.7485(6)
_cell_measurement_reflns_used    7922
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      45.73
_cell_measurement_theta_min      2.98
_cell_volume                     12462.6(5)
_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      112(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29279
_diffrn_reflns_theta_full        44.52
_diffrn_reflns_theta_max         44.52
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.7935
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5006
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.018
_refine_diff_density_min         -0.011
_refine_diff_density_rms         0.002
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          4.257
_refine_ls_shift/su_mean         0.064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1138P)^2^+0.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                3553
_reflns_number_total             4909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05328a2.cif
_cod_data_source_block           cu_erin1_0ma
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7115898