Iridates from the molecular side
Kasper S. Pedersen; Jesper Bendix; Alain Tressaud; Etienne Durand; Hogni Weihe; Zaher Salman; Thorbjorn J Morsing; Daniel N. Woodruff; Yanhua Lan; Wolfgang Wernsdorfer; Corine Mathoniere; Stergios Piligkos; Sophia I. Klokishner; Serghei Ostrovsky; Katharina Ollefs; Fabrice Wilhelm; Andrei Rogalev; Rodolphe Clerac; Nature Communications 7 (2016) 12195–; doi:10.1038/ncomms12195

data_1547990
_publ_section_title
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 Iridates from the molecular side
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_journal_name_full               'Nature Communications'
_journal_page_first              12195
_journal_paper_doi               10.1038/ncomms12195
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C5 H6 F1.5 Ir0.25 N2 Zn0.25'
_chemical_formula_sum            'C5 H6 F1.5 Ir0.25 N2 Zn0.25'
_chemical_formula_weight         187.02
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4516(4)
_cell_length_b                   12.4516(4)
_cell_length_c                   8.1424(3)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.31
_cell_volume                     1262.42(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22599
_diffrn_reflns_theta_full        33.0801
_diffrn_reflns_theta_max         33.08
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.285
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.3853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.5161.
The \l/2 correction factor is Not present.
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_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    1.9678
_exptl_crystal_description       needle
_exptl_crystal_F_000             720.4746
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.1225
_refine_diff_density_min         -0.7236
_refine_diff_density_rms         0.1584
_refine_ls_d_res_high            0.6511
_refine_ls_d_res_low             8.8046
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0337
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0337
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.0318
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+0.7747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0297
_refine_ls_wR_factor_ref         0.0349
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1754
_reflns_number_total             2406
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ncomms12195-s3.cif
_cod_data_source_block           mo_D8V864_0m-a
_cod_database_code               1547990
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5)
2.b X=CH2 refined with riding coordinates:
 C4(H4a,H4b)
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_olex2_submission_special_instructions 'No special instructions were received'