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_1547989
_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         'F6 Ir, 2(C24 H20 P), 2(H2 O)'
_chemical_formula_sum            'C48 H44 F6 Ir O2 P2'
_chemical_formula_weight         1020.97
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                75.7290(10)
_cell_angle_beta                 78.0040(10)
_cell_angle_gamma                71.3920(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9800(4)
_cell_length_b                   10.9599(4)
_cell_length_c                   21.0009(8)
_cell_measurement_reflns_used    9338
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      33.206
_cell_measurement_theta_min      2.524
_cell_volume                     2088.84(14)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      122.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            140898
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.246
_diffrn_reflns_theta_min         2.175
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.339
_exptl_absorpt_correction_T_max  0.7204
_exptl_absorpt_correction_T_min  0.4607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.6395.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.165
_refine_diff_density_max         1.883
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         16060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.2253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14866
_reflns_number_total             16060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms12195-s2.cif
_cod_data_source_block           mo_d8v068_0m
_cod_database_code               1547989
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.372
_olex2_refinement_description
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1. Others
 Fixed Uiso: H36(0.02) H3(0.023) H24(0.023) H5(0.023) H20(0.019) H21(0.026)
 H22(0.027) H33(0.027) H41(0.029) H40(0.03) H42(0.021) H34(0.027) H6(0.018)
 H35(0.025) H8(0.028) H38(0.02) H4(0.025) H2(0.019) H26(0.023) H32(0.022)
 H23(0.027) H12(0.022) H39(0.026) H28(0.034) H48(0.021) H16(0.021) H9(0.035)
 H11(0.03) H47(0.031) H27(0.029) H30(0.023) H18(0.022) H44(0.027) H46(0.037)
 H17(0.023) H14(0.02) H10(0.032) H45(0.036) H15(0.023) H29(0.033)
 Fixed X: H36(0.4059) H3(0.7511) H24(0.1952) H5(0.9494) H20(0.5937)
 H21(0.5353) H22(0.3111) H33(0.8272) H41(0.1969) H40(0.003) H42(0.4297)
 H34(0.6717) H6(0.7297) H35(0.4601) H8(0.2971) H38(0.272) H4(0.9601) H2(0.5297)
 H26(0.7926) H32(0.7729) H23(0.1403) H12(0.265) H39(0.0398) H28(0.6336)
 H48(0.7252) H16(0.4597) H9(0.1201) H11(0.0867) H47(0.8796) H27(0.8278)
 H30(0.3638) H18(0.2521) H44(0.6646) H46(0.9242) H17(0.2577) H14(0.6457)
 H10(0.0179) H45(0.8204) H15(0.6528) H29(0.4025)
 Fixed Y: H36(0.4591) H3(0.6771) H24(0.8243) H5(0.6264) H20(0.5706)
 H21(0.4413) H22(0.5046) H33(0.3148) H41(0.3175) H40(0.3684) H42(0.2453)
 H34(0.5234) H6(0.7108) H35(0.5943) H8(0.6553) H38(0.293) H4(0.6156) H2(0.7581)
 H26(-0.0201) H32(0.177) H23(0.6956) H12(1.0449) H39(0.3607) H28(-0.2827)
 H48(0.3585) H16(1.2931) H9(0.6855) H11(1.0739) H47(0.3514) H27(-0.2209)
 H30(0.0559) H18(1.0168) H44(0.0126) H46(0.1765) H17(1.2197) H14(0.9661)
 H10(0.8943) H45(0.0063) H15(1.1672) H29(-0.147)
 Fixed Z: H36(0.099) H3(0.5924) H24(0.3763) H5(0.4076) H20(0.3831) H21(0.3256)
 H22(0.2914) H33(0.1951) H41(-0.0743) H40(0.0082) H42(-0.0479) H34(0.2011)
 H6(0.3672) H35(0.1548) H8(0.522) H38(0.1423) H4(0.519) H2(0.5534) H26(0.0997)
 H32(0.1413) H23(0.3173) H12(0.4803) H39(0.1155) H28(0.2412) H48(-0.0077)
 H16(0.2608) H9(0.6139) H11(0.5721) H47(-0.1084) H27(0.1743) H30(0.1586)
 H18(0.3424) H44(-0.015) H46(-0.1616) H17(0.2751) H14(0.387) H10(0.639) H45(-
 0.1149) H15(0.317) H29(0.2321)
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_shelx_res_checksum              54860
_shelx_hkl_checksum              33158
_olex2_submission_special_instructions 'No special instructions were received'