Pt-Mg, Pt-Ca, and Pt-Zn Lantern Complexes and Metal-Only Donor-Acceptor Interactions.
Baddour, Frederick G.; Hyre, Ariel S.; Guillet, Jesse L.; Pascual, David; Lopez-de-Luzuriaga, José Maria; Alam, Todd M.; Bacon, Jeffrey W.; Doerrer, Linda H.; Inorganic chemistry 56 (2017) 452–469; doi:10.1021/acs.inorgchem.6b02372

data_4344972
_publ_section_title
;
 Pt-Mg, Pt-Ca, and Pt-Zn Lantern Complexes and Metal-Only Donor-Acceptor
 Interactions.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              452
_journal_page_last               469
_journal_paper_doi               10.1021/acs.inorgchem.6b02372
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C8 H12 O4 Pt S4, 2(C24 H20 P), 4.5(H2 O)'
_chemical_formula_sum            'C56 H61 O8.5 P2 Pt S4'
_chemical_formula_weight         1255.39
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                114.998(2)
_cell_angle_beta                 104.532(2)
_cell_angle_gamma                102.470(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0404(8)
_cell_length_b                   12.0309(9)
_cell_length_c                   12.5730(9)
_cell_measurement_reflns_used    9127
_cell_measurement_temperature    122
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.83
_cell_volume                     1362.93(18)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71610
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0723 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9239.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5294
_exptl_crystal_description       prism
_exptl_crystal_F_000             636.3299
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.4865
_refine_diff_density_min         -0.3830
_refine_diff_density_rms         0.0754
_refine_ls_d_res_high            0.7800
_refine_ls_d_res_low             8.9232
_refine_ls_goodness_of_fit_ref   1.0440
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6004
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.0435
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.6795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0413
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5956
_reflns_number_total             6004
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic6b02372_si_002.cif
_cod_data_source_block           mo_D8V573_0m-ny_Compound_5
_cod_depositor_comments
'Adding full bibliography for 4344969--4344972.cif.'
_cod_database_code               4344972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3a
 0.85 with sigma of 0.02
 O3-H3b
 0.85 with sigma of 0.02
 O4-H4d
 0.85 with sigma of 0.02
 O4-H4e
 0.85 with sigma of 0.02
 O5-H5
 0.85 with sigma of 0.02
3. Others
 Fixed Sof: O5(0.25) H5(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C20(H20), C16(H16), C18(H18), C12(H12), C22(H22), C19(H19), C14(H14),
 C28(H28), C24(H24), C25(H25), C26(H26), C21(H21), C15(H15), C13(H13), C7(H7),
 C10(H10), C27(H27), C6(H6), C9(H9)
4.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C2(H2a,H2b,H2c)
;
_olex2_date_sample_data_collection 08.04.14
_olex2_submission_special_instructions 'No special instructions were received'