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_4134907
_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
;
'C426 H420 Cd6 N60 O24, 12(C F3 O3 S) [+ solvent]'
;
_chemical_formula_sum            'C438 H420 Cd6 F36 N60 O60 S12'
_chemical_formula_weight         9227.43
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_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      0.810569044232
_cell_volume                     112657.6(12)
_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)
;
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_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
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_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
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_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       81
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_diffrn_reflns_number            282385
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        18.248
_diffrn_reflns_theta_max         18.248
_diffrn_reflns_theta_min         0.438
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.967186223095
_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            yellow
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       block
_exptl_crystal_F_000             38016
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4918
_refine_ls_number_reflns         44300
_refine_ls_number_restraints     11017
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.1488
_refine_ls_shift/su_max          0.009
_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^+300.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3915
_refine_ls_wR_factor_ref         0.4093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27645
_reflns_number_total             44300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03798_si_004.cif
_cod_data_source_block           lx1361_sq
_cod_depositor_comments
'Adding full bibliography for 4134907--4134909.cif.'
_cod_database_code               4134907
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.985
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