Tuning the optoelectronic characteristics of ionic organic crystalline assemblies
Borders, Bryan; Adinehnia, Morteza; Chilukuri, Bhaskar; Ruf, Michael; Hipps, K. W.; Mazur, Ursula; Journal of Materials Chemistry C 6 (2018) 4041–; doi:10.1039/C8TC00416A

data_7237285
_publ_section_title
;
 Tuning the optoelectronic characteristics of ionic organic crystalline
 assemblies
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4041
_journal_paper_doi               10.1039/C8TC00416A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety
'C44 H24 N4 Ni O12 S4, C44 H36 N4, 4.25(H2 O)'
_chemical_formula_sum            'C88 H79 N12 Ni O20.5 S4'
_chemical_formula_weight         1819.58
_chemical_name_systematic        NiTSPP-TMPyP
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.363(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3287(5)
_cell_length_b                   16.3760(10)
_cell_length_c                   29.1881(19)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      53.8744
_cell_measurement_theta_min      2.6395
_cell_volume                     3977.6(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror '
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51811
_diffrn_reflns_theta_full        54.16
_diffrn_reflns_theta_max         54.16
_diffrn_reflns_theta_min         2.64
_diffrn_source                   'liquid metal jet'
_diffrn_source_type              'Excillum MetalJet'
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L.; Herbst-Irmer, R.; Sheldrick, G. M.; Stalke, D. (2015). J. Appl.
Cryst. 48, 3-10.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1894
_exptl_crystal_recrystallization_method
'Ionic self assembly from solution (ISA)'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+3.7501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                5549
_reflns_number_total             7289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc00416a2.cif
_cod_data_source_block           NiTspp
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C88 H79 N12 Ni O20.50 S4'
_cod_database_code               7237285
_shelx_res_checksum              82498
_shelx_hkl_checksum              6457