Pronounced electronic modulation of geometrically-regulated metalloenediyne cyclization.
Lindahl, Sarah E.; Metzger, Erin M.; Chen, Chun-Hsing; Pink, Maren; Zaleski, Jeffrey M.; Chemical science 16 (2024) 255–279; doi:10.1039/d4sc05396f

data_1573292
_publ_section_title
;
 Pronounced electronic modulation of geometrically-regulated
 metalloenediyne cyclization.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              255
_journal_page_last               279
_journal_paper_doi               10.1039/d4sc05396f
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C22 H34 Cl2 P2 Pt1'
_chemical_formula_sum            'C22 H34 Cl2 P2 Pt'
_chemical_formula_weight         626.45
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-17
_audit_creation_method           CRYSTALS_ver_14.61_build_00000
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.268(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5197(6)
_cell_length_b                   17.6155(13)
_cell_length_c                   17.7459(13)
_cell_measurement_reflns_used    5831
_cell_measurement_temperature    173
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2340.8(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5928
_diffrn_reflns_theta_full        25.272
_diffrn_reflns_theta_max         28.718
_diffrn_reflns_theta_min         1.632
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.366
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.67
_refine_diff_density_min         -2.13
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.0009070
_refine_ls_shift/su_mean         0.0000112
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ +41.87P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1448
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1448
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4787
_reflns_number_total             5928
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0688
_oxford_refine_ls_scale          0.2202(2)
_oxford_reflns_number_all        5910
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'twin4_a.res in P2(1)/n'
_cod_data_source_file            d4sc05396f2.cif
_cod_data_source_block           17065
_cod_depositor_comments
'Adding full bibliography for 1573286--1573297.cif.'
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C22 H34 Cl2 P2 Pt1'
_cod_database_code               1573292