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#$Date: 2025-04-03 07:32:21 +0200 (Thu 03 de Apr de 2025) $
#$Revision: 298703 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/34/7123430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7123430
loop_
_publ_author_name
'Ambhore, Madan'
'Basavarajappa, Ashokkumar'
'Anand, Venkataramanarao Govindan'
_publ_section_title
;
 Wide-Range Redox States of Core-Modified Expanded Porphyrinoids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02326G
_journal_year                    2019
_chemical_formula_moiety         'C112 H104 N4 S4, 2(Cl6 Sb)'
_chemical_formula_sum            'C112 H104 Cl12 N4 S4 Sb2'
_chemical_formula_weight         2303.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.515(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.875(6)
_cell_length_b                   21.397(5)
_cell_length_c                   24.554(6)
_cell_measurement_reflns_used    7190
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.39
_cell_volume                     11894(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2107
_diffrn_reflns_av_unetI/netI     0.2071
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            160265
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.036
_exptl_absorpt_coefficient_mu    0.839
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       Cube
_exptl_crystal_F_000             4696
_refine_diff_density_max         2.288
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         22134
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.2690
_refine_ls_R_factor_gt           0.1469
_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/[σ²(Fo²)+(0.2000P)²+0.7035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3596
_refine_ls_wR_factor_ref         0.4181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8208
_reflns_number_total             22134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02326g2.cif
_cod_data_source_block           5a
_cod_depositor_comments
;

2025-03-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C448 H416 Cl48 N16 S16 Sb8'
_cod_original_formula_weight         9212.50
_cod_original_formula_units_Z            1
_cod_database_code               7123430
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
