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#$Date: 2017-09-07 03:10:43 +0300 (Thu, 07 Sep 2017) $
#$Revision: 200239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/63/4126360.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_4126360
loop_
_publ_author_name
'Cecot, Giacomo'
'Marmier, Mathieu'
'Geremia, Silvano'
'De Zorzi, Rita'
'Vologzhanina, Anna V.'
'Pattison, Philip'
'Solari, Euro'
'Fadaei Tirani, Farzaneh'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 The Intricate Structural Chemistry of M(II)2nLn-Type Assemblies.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8371
_journal_page_last               8381
_journal_paper_doi               10.1021/jacs.7b04861
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C510 H582 B8 F30 Fe4 N42 O54 P16 Pt8 S10'
_chemical_formula_weight         11420.86
_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-2014/7
_cell_angle_alpha                88.248(6)
_cell_angle_beta                 70.021(7)
_cell_angle_gamma                69.405(8)
_cell_formula_units_Z            2
_cell_length_a                   29.342(3)
_cell_length_b                   31.461(3)
_cell_length_c                   42.629(2)
_cell_measurement_reflns_used    6291
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      48.9490
_cell_measurement_theta_min      3.9190
_cell_volume                     34440(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_unetI/netI     0.1374
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64747
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        30.926
_diffrn_reflns_theta_max         30.926
_diffrn_reflns_theta_min         3.327
_exptl_absorpt_coefficient_mu    4.522
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       plate
_exptl_crystal_F_000             11612
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2531
_refine_ls_number_reflns         21319
_refine_ls_number_restraints     3402
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1230
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3154
_refine_ls_wR_factor_ref         0.3573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12216
_reflns_number_total             21319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b04861_si_011.cif
_cod_data_source_block           global
_cod_original_cell_volume        34440(5)
_cod_database_code               4126360
_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.
;
_platon_squeeze_void_probe_radius 1.20
