A luminescent Pt2Fe spin crossover complex.
Schäfer, Bernhard; Bauer, Thomas; Faus, Isabelle; Wolny, Juliusz A.; Dahms, Fabian; Fuhr, Olaf; Lebedkin, Sergei; Wille, Hans-Christian; Schlage, Kai; Chevalier, Katharina; Rupp, Fabian; Diller, Rolf; Schünemann, Volker; Kappes, Manfred M.; Ruben, Mario; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2289–2302; doi:10.1039/c6dt04360g

data_7041874
_publ_section_title
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 A luminescent Pt2Fe spin crossover complex.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2289
_journal_page_last               2302
_journal_paper_doi               10.1039/c6dt04360g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C40 H43 N8 Pt, F6 P, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H49 F6 N10 P Pt'
_chemical_formula_weight         1057.98
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-22 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.216(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3199(10)
_cell_length_b                   6.7600(3)
_cell_length_c                   21.6583(12)
_cell_measurement_reflns_used    22820
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.35
_cell_volume                     2330.5(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9533
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.559
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.6926
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.702
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+15.5520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4322
_reflns_number_total             4574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04360g2.cif
_cod_data_source_block           bsk-30_sq
_cod_depositor_comments
'Adding full bibliography for 7041874--7041876.cif.'
_cod_database_code               7041874
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H30A,H30B,H30C} of C30, {H31A,H31B,H31C} of C31, {H33A,
  H33B,H33C} of C33, {H34A,H34B,H34C} of C34, {H37A,H37B,H37C} of C37, {H36A,
  H36B,H36C} of C36
 At 1.5 times of:
  {H39A,H39B,H39C} of C39
2. Rigid body (RIGU) restrains
 C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H30A(0.5) H30B(0.5) H30C(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
 H36A(0.5) H36B(0.5) H36C(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
4.a Me refined with riding coordinates:
 C33(H33A,H33B,H33C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C22(H22), C25(H25), C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              91427
_shelx_fab_checksum              4909
_olex2_submission_special_instructions 'No special instructions were received'