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_1547991
_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         '2(C24 H20 P), Cl6 Ir'
_chemical_formula_sum            'C48 H40 Cl6 Ir P2'
_chemical_formula_weight         1083.64
_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   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                93.574(3)
_cell_angle_beta                 99.116(3)
_cell_angle_gamma                115.451(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0669(9)
_cell_length_b                   10.1893(9)
_cell_length_c                   11.8996(11)
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.24
_cell_volume                     1076.51(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            111623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.238
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4230
_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 0.1202 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.5669.
The \l/2 correction factor is Not present.
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       prism
_exptl_crystal_F_000             537
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0127
_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^)+(0.0178P)^2^+0.4217P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0331
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6568
_reflns_number_total             6576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms12195-s4.cif
_cod_data_source_block           mo_d8v1056_0m-a
_cod_database_code               1547991
_olex2_refinement_description
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1. Others
 Fixed Uiso: H10(0.022) H5(0.023) H6(0.018) H8(0.016) H22(0.021) H15(0.022)
 H3(0.025) H2(0.02) H9(0.021) H20(0.017) H16(0.024) H17(0.023) H14(0.017)
 H11(0.02) H18(0.02) H12(0.017) H21(0.02) H23(0.022) H24(0.018) H4(0.025)
 Fixed X: Ir1(0.5) H10(0.3135) H5(0.832) H6(0.5817) H8(0.5391) H22(-0.1266)
 H15(0.136) H3(0.7264) H2(0.475) H9(0.5345) H20(0.257) H16(0.1322) H17(0.2212)
 H14(0.2155) H11(0.0913) H18(0.3075) H12(0.0933) H21(0.0684) H23(-0.1262)
 H24(0.0648) H4(0.9043)
 Fixed Y: Ir1(0) H10(-0.0084) H5(0.7427) H6(0.6363) H8(0.3048) H22(0.0483)
 H15(0.5726) H3(0.4605) H2(0.356) H9(0.1385) H20(0.1343) H16(0.7637)
 H17(0.8063) H14(0.4129) H11(-0.0003) H18(0.6514) H12(0.1626) H21(-0.01)
 H23(0.2596) H24(0.4092) H4(0.6511)
 Fixed Z: Ir1(0.5) H10(-0.1534) H5(0.2615) H6(0.1661) H8(0.1219) H22(0.4059)
 H15(-0.1333) H3(0.491) H2(0.399) H9(-0.0232) H20(0.2961) H16(-0.0208)
 H17(0.1764) H14(-0.0478) H11(-0.1328) H18(0.2631) H12(0.0132) H21(0.3874)
 H23(0.3439) H24(0.2574) H4(0.4212)
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_shelx_res_checksum              74414
_olex2_submission_special_instructions 'No special instructions were received'