The Intricate Structural Chemistry of M(II)2nLn-Type Assemblies.
Cecot, Giacomo; Marmier, Mathieu; Geremia, Silvano; De Zorzi, Rita; Vologzhanina, Anna V.; Pattison, Philip; Solari, Euro; Fadaei Tirani, Farzaneh; Scopelliti, Rosario; Severin, Kay; Journal of the American Chemical Society 139 (2017) 8371–8381; doi:10.1021/jacs.7b04861

data_4126361
_publ_section_title
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 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_moiety
'C414 H412 B8 Fe4 N40 O24 P16 Pt8, 16(C F3 O3 S)'
_chemical_formula_sum            'C430 H412 B8 F48 Fe4 N40 O72 P16 Pt8 S16'
_chemical_formula_weight         11083.05
_space_group_crystal_system      tetragonal
_space_group_IT_number           102
_space_group_name_Hall           'P 4n -2n'
_space_group_name_H-M_alt        'P 42 n m'
_symmetry_space_group_name_Hall  'P 4n -2n'
_symmetry_space_group_name_H-M   'P 42 n m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   47.92(1)
_cell_length_b                   47.92(1)
_cell_length_c                   37.29(1)
_cell_measurement_temperature    100(2)
_cell_volume                     85630(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'area detector'
_diffrn_radiation_wavelength     0.6971
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13589
_diffrn_reflns_point_group_measured_fraction_full 0.510
_diffrn_reflns_point_group_measured_fraction_max 0.510
_diffrn_reflns_theta_full        16.885
_diffrn_reflns_theta_max         16.885
_diffrn_reflns_theta_min         0.589
_exptl_absorpt_coefficient_mu    1.352
_exptl_crystal_density_diffrn    0.860
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             22176
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.019(18)
_refine_ls_extinction_coef       0.000085(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         13589
_refine_ls_number_restraints     2973
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2387
_refine_ls_wR_factor_ref         0.2617
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                9654
_reflns_number_total             13589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04861_si_008.cif
_cod_data_source_block           global
_cod_original_cell_volume        85630(42)
_cod_database_code               4126361
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68510
_shelx_hkl_checksum              54987
_shelx_fab_checksum              32985