Molecular brakes based on the Zn(ii) porphyrin dimer
Meshkov, Ivan N.; Bulach, Véronique; Gorbunova, Yulia G.; Jouaiti, Abdelaziz; Sinelshchikova, Anna A.; Kyritsakas, Nathalie; Grigoriev, Mikhail S.; Tsivadze, Aslan Yu.; Hosseini, Mir Wais; New Journal of Chemistry 42 (2018) 7816–; doi:10.1039/C8NJ01219A

data_7057255
_publ_section_title
;
 Molecular brakes based on the Zn(ii) porphyrin dimer
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7816
_journal_paper_doi               10.1039/C8NJ01219A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '(C94 H66 N12 Zn2), 1.7(C H Cl3)'
_chemical_formula_sum            'C95.7 H67.7 Cl5.1 N12 Zn2'
_chemical_formula_weight         1697.30
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-03-12 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.0120(10)
_cell_angle_beta                 92.051(2)
_cell_angle_gamma                111.422(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5752(10)
_cell_length_b                   16.1287(8)
_cell_length_c                   23.4657(19)
_cell_measurement_reflns_used    31000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     4208.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.935
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.1397
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31007
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         0.913
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1745.2
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.896
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         18140
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1551P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9095
_reflns_number_total             18140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01219a2.cif
_cod_data_source_block           e3708a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057254--7057255.cif.
;
_cod_original_formula_sum        'C95.70 H67.70 Cl5.10 N12 Zn2'
_cod_database_code               7057255
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014/6
_shelx_res_checksum              65297