Crystal structures and properties of a monoprotonated porphyrin.
Honda, Tatsuhiko; Kojima, Takahiko; Fukuzumi, Shunichi; Chemical communications (Cambridge, England) 34 (2009) 4994–4996; doi:10.1039/b910077f

data_7104678
_publ_section_title
;
 Crystal structures and properties of a monoprotonated porphyrin.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4994
_journal_page_last               4996
_journal_paper_doi               10.1039/b910077f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C107 H75 N4 O4 S'
_chemical_formula_weight         1512.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.017(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.291(5)
_cell_length_b                   24.074(9)
_cell_length_c                   24.824(9)
_cell_measurement_reflns_used    8776
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0222
_cell_volume                     9138(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
scan:
Number of images: 600
Slice: -65.0000 - 115.0000
Image width: 0.3000
Exp time: 32.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 54.3757
2theta: 25.1751
scan:
Number of images: 600
Slice: -65.0000 - 115.0000
Image width: 0.3000
Exp time: 32.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 54.3757
2theta: 25.1751
scan:
Number of images: 600
Slice: -65.0000 - 115.0000
Image width: 0.3000
Exp time: 32.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 180.0000
XTD: 54.3757
2theta: 25.1751

;
_diffrn_measurement_device
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3-circle
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0580
_diffrn_orient_matrix_UB_12      0.0287
_diffrn_orient_matrix_UB_13      0.0095
_diffrn_orient_matrix_UB_21      -0.0035
_diffrn_orient_matrix_UB_22      -0.0192
_diffrn_orient_matrix_UB_23      0.0367
_diffrn_orient_matrix_UB_31      0.0183
_diffrn_orient_matrix_UB_32      0.0310
_diffrn_orient_matrix_UB_33      0.0180
_diffrn_radiation_detector       CCD
_diffrn_radiation_source         'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            85079
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_source_current           250.0000
_diffrn_source_power             12.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9740
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.964
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         20711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.1052
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1939P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2919
_refine_ls_wR_factor_ref         0.3302
_reflns_number_gt                10743
_reflns_number_total             20711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910077f.txt
_cod_data_source_block           '_H3DPP(2-AnS)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7104678