Rhodium(I) and Iridium(I) Complexes Containing β-Diketonate or Pyrazole Ligands. Liquid Crystal and Nonlinear Optical Properties
Joaquín Barberá; Anabel Elduque; Raquel Giménez; Fernando J. Lahoz; José A. López; Luis A. Oro; José Luis Serrano; Belén Villacampa; Julio Villalba; Inorganic Chemistry 38 (1999) 3085–3092; doi:10.1021/ic9814017

data_4322112
_publ_contact_author             'Dr. Fernando J. Lahoz'
_publ_contact_author_email       LAHOZ@POSTA.UNIZAR.ES
_publ_section_title
;
 Rhodium(I) and Iridium(I) Complexes Containing \b-Diketonate or Pyrazole
 Ligands. Liquid Crystal and Nonlinear Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3085
_journal_page_last               3092
_journal_paper_doi               10.1021/ic9814017
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C31 H35 Ir O9, C H4 O'
_chemical_formula_sum            'C32 H39 Ir O10'
_chemical_formula_weight         775.83
_chemical_name_systematic
;
[dicarbonyl(3[(4'-((4''-n-decyloxybenzoyl)oxy)phenoxy)carbonil]-
2,4-pentane-dionate)iridium(I)] methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.950(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.991(6)
_cell_length_b                   4.0093(8)
_cell_length_c                   31.169(6)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10
_cell_volume                     3258.8(12)
_computing_cell_refinement       'XSCANS v. 2.1 (Siemens)'
_computing_data_collection       'XSCANS v. 2.1 (Siemens)'
_computing_data_reduction        'XPREP, SHELXTL v. 5 (Siemens)'
_computing_molecular_graphics    'XP, SHELXTL v.5 (Siemens)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            7831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.151
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details
' according to North, Phillips and Mathews, Acta Cryst. 1968, A24, 351'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.666
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+14.1500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                3794
_reflns_number_total             5625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9814017.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4322112