Porphyrin Nanocrystal Synthesized via Chemical Reaction Route: pH-Sensitive Reversible Transformation between Nanocrystals and Bulk Single Crystal
Wang, Liang; Chen, Yanli; Bian, Yongzhong; Jiang, Jianzhuang; The Journal of Physical Chemistry C 117 (2013) 17352–; doi:10.1021/jp4056544

data_1512140
_publ_section_title
;
 Porphyrin Nanocrystal Synthesized via Chemical Reaction Route:
 pH-Sensitive Reversible Transformation between Nanocrystals and Bulk
 Single Crystal
;
_journal_issue                   33
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              17352
_journal_paper_doi               10.1021/jp4056544
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C40 H34 Cl4 N8 O10'
_chemical_formula_weight         928.55
_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                79.003(9)
_cell_angle_beta                 88.852(7)
_cell_angle_gamma                84.498(8)
_cell_formula_units_Z            1
_cell_length_a                   5.6982(4)
_cell_length_b                   13.6181(16)
_cell_length_c                   14.3180(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1085.63(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4711
_diffrn_reflns_theta_full        60.49
_diffrn_reflns_theta_max         60.49
_diffrn_reflns_theta_min         4.99
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  0.5054
_exptl_absorpt_correction_T_min  0.4525
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0887
_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^)+(0.1909P)^2^+0.2549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2880
_reflns_number_gt                2231
_reflns_number_total             3125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp4056544_si_002.cif
_cod_data_source_block           120605a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512140