β-Arylethynyl substituted silver corrole complexes.
Stefanelli, Manuela; Ricci, Antonella; Chiarini, Marco; Lo Sterzo, Claudio; Berionni Berna, Beatrice; Pomarico, Giuseppe; Sabuzi, Federica; Galloni, Pierluca; Fronczek, Frank R.; Smith, Kevin M.; Wang, Liping; Ou, Zhongping; Kadish, Karl M.; Paolesse, Roberto; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13589–13598; doi:10.1039/c9dt03166a

data_7700865
_publ_section_title
;
 \b-Arylethynyl substituted silver corrole complexes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13589
_journal_page_last               13598
_journal_paper_doi               10.1039/c9dt03166a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C53 H47 Ag N4, C H Cl3'
_chemical_formula_sum            'C54 H48 Ag Cl3 N4'
_chemical_formula_weight         967.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-14 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.933(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   39.1084(18)
_cell_length_b                   13.0986(7)
_cell_length_c                   38.0973(19)
_cell_measurement_reflns_used    7020
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      59.03
_cell_measurement_theta_min      3.65
_cell_volume                     18346.8(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72424
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        61.431
_diffrn_reflns_theta_max         61.431
_diffrn_reflns_theta_min         2.404
_exptl_absorpt_coefficient_mu    5.450
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       plate
_exptl_crystal_F_000             7968
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/methanol'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         4.155
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.512
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         14111
_refine_ls_number_restraints     639
_refine_ls_restrained_S_all      1.508
_refine_ls_R_factor_all          0.2061
_refine_ls_R_factor_gt           0.1600
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4069
_refine_ls_wR_factor_ref         0.4357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8620
_reflns_number_total             14111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03166a2.cif
_cod_data_source_block           Compound7
_cod_depositor_comments          'Adding full bibliography for 7700865.cif.'
_cod_database_code               7700865
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.736
_shelx_res_checksum              18371
_shelx_fab_checksum              82246