Water-soluble ionic benzoporphyrins
Lin Jiang; Ross Zaenglein; James Engle; Chris Mittal; Christopher Hartley; Christopher Ziegler; Hong Wang; Chem.Commun. 48 (2012) 6927–; doi:10.1039/c2cc31057k

data_7107945
_publ_section_title
;
 Water-soluble ionic benzoporphyrins
;
_journal_name_full               Chem.Commun.
_journal_page_first              6927
_journal_paper_doi               10.1039/c2cc31057k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C149.5 H121.5 N19.5 Ni'
_chemical_formula_weight         2249.87
_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                97.683(2)
_cell_angle_beta                 101.995(2)
_cell_angle_gamma                96.078(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6976(4)
_cell_length_b                   21.9195(5)
_cell_length_c                   22.0585(5)
_cell_measurement_reflns_used    9321
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.52
_cell_measurement_theta_min      5.83
_cell_volume                     5894.6(3)
_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_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60475
_diffrn_reflns_theta_full        61.00
_diffrn_reflns_theta_max         61.00
_diffrn_reflns_theta_min         5.19
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.9112
_exptl_absorpt_correction_T_min  0.8157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; [Sheldrick, G. M. (2004)]'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2366
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1512
_refine_ls_number_reflns         17351
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0787
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.2723
_reflns_number_gt                12877
_reflns_number_total             17351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31057k.txt
_cod_data_source_block           p1bar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C149.50 H121.50 N19.50 Ni'
_cod_database_code               7107945