Phenothiazine-azaBODIPY-fullerene supramolecules: syntheses, structural characterization, and photochemical studies.
Bandi, Venugopal; Gobeze, Habtom B.; Nesterov, Vladimir N.; Karr, Paul A.; D'Souza, Francis; Physical chemistry chemical physics : PCCP 16 (2014) 25537–25547; doi:10.1039/c4cp03400g

data_7218597
_publ_section_title
;
 Phenothiazine-azaBODIPY-fullerene supramolecules: syntheses, structural
 characterization, and photochemical studies.
;
_journal_issue                   46
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              25537
_journal_page_last               25547
_journal_paper_doi               10.1039/c4cp03400g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C58 H36 B F2 N5 O4 S2, 0.5(C2 H4 Cl2), C H2 Cl2'
_chemical_formula_sum            'C60 H40 B Cl3 F2 N5 O4 S2'
_chemical_formula_weight         1114.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.530(3)
_cell_angle_beta                 99.724(3)
_cell_angle_gamma                92.760(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9981(14)
_cell_length_b                   15.012(3)
_cell_length_c                   22.533(5)
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.51
_cell_volume                     2513.3(9)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23004
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
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_refine_diff_density_max         1.215
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2368
_reflns_number_gt                6316
_reflns_number_total             11013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp03400g2.cif
_cod_data_source_block           p-1q
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218597.cif.
;
_cod_original_cell_volume        2513.3(8)
_cod_database_code               7218597