Alkoxide coordination of iron(iii) protoporphyrin IX by antimalarial quinoline methanols: a key interaction observed in the solid-state and solution.
Gildenhuys, Johandie; Sammy, Chandre J.; Müller, Ronel; Streltsov, Victor A.; le Roex, Tanya; Kuter, David; de Villiers, Katherine A.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16767–16777; doi:10.1039/c5dt02671g

data_7036286
_publ_section_title
;
 Alkoxide coordination of iron(iii) protoporphyrin IX by antimalarial
 quinoline methanols: a key interaction observed in the solid-state and
 solution.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16767
_journal_page_last               16777
_journal_paper_doi               10.1039/c5dt02671g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'2(C51 H47 Fe N6 O5 F6).3.8(C2 H3 N).0.2(O H2)'
_chemical_formula_sum            'C107.6 H102.8 F12 Fe2 N14.8 O10.2'
_chemical_formula_weight         2106.15
_chemical_name_common            MQ-Fe(III)PPIX
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-02 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.5230(10)
_cell_angle_beta                 108.4900(10)
_cell_angle_gamma                96.048(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6554(12)
_cell_length_b                   18.5961(16)
_cell_length_c                   20.2697(17)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.17
_cell_volume                     4849.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Microfocus source E025 IuS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            115152
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Symmetry-related scan'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2187
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1439
_refine_ls_number_reflns         24808
_refine_ls_number_restraints     1515
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+8.1448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                17622
_reflns_number_total             24808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02671g2.cif
_cod_data_source_block           MQ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036286--7036287.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C107.60 H102.80 F12 Fe2 N14.80 O10.20'
_cod_database_code               7036286