Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.
Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H; MedChemComm 3 (2012) 179–194; doi:10.1039/C1MD00232E

data_7112566
_publ_section_title
;
 Syntheses and properties of trimethylaminophenoxy-substituted
 Zn((II))-phthalocyanines.
;
_journal_issue                   2
_journal_name_full               MedChemComm
_journal_page_first              179
_journal_page_last               194
_journal_paper_doi               10.1039/C1MD00232E
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C28 H14 N4 O2, 2.4(C H2 Cl2)'
_chemical_formula_sum            'C30.4 H18.8 Cl4.8 N4 O2'
_chemical_formula_weight         642.25
_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
_cell_angle_alpha                77.863(2)
_cell_angle_beta                 81.983(2)
_cell_angle_gamma                78.622(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9371(4)
_cell_length_b                   10.3208(5)
_cell_length_c                   16.1899(7)
_cell_measurement_reflns_used    8021
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.83
_cell_measurement_theta_min      2.81
_cell_volume                     1423.75(11)
_computing_cell_refinement       'Bruker (2006) Apex-II '
_computing_data_collection       'Bruker (2006) Apex-II'
_computing_data_reduction        'Bruker (2006) Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.951
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13001
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         69.38
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    4.776
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
The contribution from 117 electrons removed by SQUEEZE amounts
to approximately 2.8 molecules per DCM per cell (1.4 per main
molecule). These are included in the formula, calculated density,
etc., but are not present in the model.
;
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0006P)^2^+4.5477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                4603
_reflns_number_total             5068
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1md00232e.txt
_cod_data_source_block           Ongarora6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30.40 H18.80 Cl4.80 N4 O2'
_cod_database_code               7112566