Photoisomerizable Metallomesogens and Soft Crystals Based on Orthopalladated Complexes
M. J. Baena; P. Espinet; C. L. Folcia; J. Ortega; J. Etxebarría; Inorganic Chemistry 49 (2010) 8904–8913; doi:10.1021/ic1010665

data_4316601
_publ_contact_author
;
 Maria Jesus Baena Alonso
 IU CINQUIMA/Quimica Inorganica
 Universidad de Valladolid
 E47071
 Valladolid
 Spain
;
_publ_contact_author_email       baena@eis.uva.es
_publ_contact_author_fax         '+34 983 423310'
_publ_contact_author_phone       '+34 983 423398'
_publ_section_title
;
 Photoisomerizable Metallomesogens and Soft Crystals Based on
 Orthopalladated Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8904
_journal_page_last               8913
_journal_paper_doi               10.1021/ic1010665
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C92 H118 N6 O8 Pd2'
_chemical_formula_weight         1648.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.093(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.891(6)
_cell_length_b                   22.137(8)
_cell_length_c                   23.763(9)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      41.273
_cell_measurement_theta_min      5.000
_cell_volume                     8579(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32017
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.526426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
G.M. Sheldrick.
SADABS: A program for absorption correction with the Siemens SMART system;
University of G\"ottingen, Germany, 1996.
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         10510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                4524
_reflns_number_total             10510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1010665_si_002.cif
_cod_data_source_block           sm59m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        8579(6)
_cod_database_code               4316601