Electronic and steric effects controlling monomer-dimer self-assembly in 6<i>H</i>-1,4-diazepinoporphyrazines: an experimental and theoretical study.
Tarakanov, Pavel A.; Simakov, Anton O.; Pushkarev, Victor E.; Konev, Dmitry V.; Goncharova, Olga A.; Slesarenko, Nikita A.; Tarakanova, Ekaterina N.; Nefedov, Sergey E.; Stuzhin, Pavel A.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 2124–2134; doi:10.1039/d2dt03371b

data_7712076
_publ_section_title
;
 Electronic and steric effects controlling monomer-dimer self-assembly in
 6<i>H</i>-1,4-diazepinoporphyrazines: an experimental and theoretical
 study.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2124
_journal_page_last               2134
_journal_paper_doi               10.1039/d2dt03371b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C108 H112 N16 Ni O0'
_chemical_formula_weight         1692.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-28 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.735(2)
_cell_angle_beta                 97.846(2)
_cell_angle_gamma                102.021(2)
_cell_formula_units_Z            4
_cell_length_a                   14.534(2)
_cell_length_b                   25.961(4)
_cell_length_c                   32.780(5)
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      9.86
_cell_measurement_theta_min      2.24
_cell_volume                     11947(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(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       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2063
_diffrn_reflns_av_unetI/netI     0.3530
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            97571
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.200
_exptl_absorpt_coefficient_mu    0.207
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_description       prizm
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1888
_refine_ls_number_reflns         41984
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.3015
_refine_ls_R_factor_gt           0.1267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1150P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2819
_refine_ls_wR_factor_ref         0.3479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11220
_reflns_number_total             41984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03371b2.cif
_cod_data_source_block           nidiaz
_cod_depositor_comments          'Adding full bibliography for 7712076.cif.'
_cod_database_code               7712076
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              13561
_shelx_hkl_checksum              27
_shelx_fab_checksum              76912