Transformation Network Culminating in a Heteroleptic Cd<sub>6</sub>L<sub>6</sub>L'<sub>2</sub> Twisted Trigonal Prism.
Zhang, Dawei; Ronson, Tanya K.; Xu, Lin; Nitschke, Jonathan R.; Journal of the American Chemical Society 142 (2020) 9152–9157; doi:10.1021/jacs.0c03798

data_4134909
_publ_section_title
;
 Transformation Network Culminating in a Heteroleptic
 Cd<sub>6</sub>L<sub>6</sub>L'<sub>2</sub> Twisted Trigonal Prism.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9152
_journal_page_last               9157
_journal_paper_doi               10.1021/jacs.0c03798
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety
'C138 H99 Fe2 N21, 4(C2 F6 N O4 S2), 3(C6 H6) [+ solvent]'
_chemical_formula_sum            'C164 H117 F24 Fe2 N25 O16 S8'
_chemical_formula_weight         3518.00
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.925(4)
_cell_length_b                   19.158(4)
_cell_length_c                   48.752(10)
_cell_measurement_reflns_used    12361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.5550849375
_cell_measurement_theta_min      0.817591245754
_cell_volume                     17647(6)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.4.5-g37e56cb3-release'
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.4.5-g37e56cb3-release
pointless (Evans, P., 2006)
XIA2 0.5.179-gfd2bada8-dials-1.4 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            66411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        18.252
_diffrn_reflns_theta_max         18.252
_diffrn_reflns_theta_min         0.811
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.978557402579
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.027: AIMLESS, version 0.5.31 : 12/12/16
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             7200
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2309
_refine_ls_number_reflns         13883
_refine_ls_number_restraints     6392
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.1303
_refine_ls_shift/su_max          0.006
_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^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3425
_refine_ls_wR_factor_ref         0.3686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7582
_reflns_number_total             13883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03798_si_003.cif
_cod_data_source_block           lx1166_sq
_cod_depositor_comments
'Adding full bibliography for 4134907--4134909.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134909
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              86842
_shelx_hkl_checksum              42365
_shelx_fab_checksum              45473