Symmetry-Breaking Charge Transfer of Visible Light Absorbing Systems: Zinc Dipyrrins.
Trinh, Cong; Kirlikovali, Kent; Das, Saptaparna; Ener, Maraia E.; Gray, Harry B.; Djurovich, Peter; Bradforth, Stephen E.; Thompson, Mark E.; The journal of physical chemistry. C, Nanomaterials and interfaces 118 (2014) 21834–21845; doi:10.1021/jp506855t

data_1517740
_publ_section_title
;
 Symmetry-Breaking Charge Transfer of Visible Light Absorbing Systems:
 Zinc Dipyrrins.
;
_journal_issue                   38
_journal_name_full
'The journal of physical chemistry. C, Nanomaterials and interfaces'
_journal_page_first              21834
_journal_page_last               21845
_journal_paper_doi               10.1021/jp506855t
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C31.5 H41 Cl N2 O2 Zn'
_chemical_formula_weight         580.48
_chemical_name_common            Z5
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                66.687(2)
_cell_angle_beta                 74.418(2)
_cell_angle_gamma                78.087(3)
_cell_formula_units_Z            4
_cell_length_a                   13.958(3)
_cell_length_b                   15.459(3)
_cell_length_c                   16.517(3)
_cell_measurement_temperature    100.(2)
_cell_volume                     3132.5(11)
_computing_cell_refinement       'APEX2 v2012.4-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.4-0'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41573
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.037
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         12284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.249
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+13.5881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                9284
_reflns_number_total             12284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp506855t_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
Adding full bibliography for 1517738--1517741.cif.

2019-02-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C63 H82 Cl2 N4 O4 Zn2'
_cod_original_formula_weight         1160.97
_cod_original_formula_units_Z            2
_cod_database_code               1517740