Structural and Photophysical Properties of Heterobimetallic 4f-Zn Iminophenolate Cryptates
Raquel Rodríguez-Cortiñas; Fernando Avecilla; Carlos Platas-Iglesias; Daniel Imbert; Jean-Claude G. Bünzli; Andrés de Blas; Teresa Rodríguez-Blas; Inorganic Chemistry 41 (2002) 5336–5349; doi:10.1021/ic025587s

data_4318702
_publ_section_title
;
 Structural and Photophysical Properties of Heterobimetallic 4f-Zn
 Iminophenolate Cryptates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5336
_journal_page_last               5349
_journal_paper_doi               10.1021/ic025587s
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C39 H47 N9 O7 Zn2'
_chemical_formula_weight         884.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.213(7)
_cell_angle_beta                 97.834(6)
_cell_angle_gamma                119.284(6)
_cell_formula_units_Z            2
_cell_length_a                   13.247(4)
_cell_length_b                   13.291(4)
_cell_length_c                   13.503(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2043.6(11)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.1278
_diffrn_reflns_av_sigmaI/netI    0.4207
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14739
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pale_yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9956
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.2895
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2586
_reflns_number_gt                2920
_reflns_number_total             9956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025587s_s1_3.cif
_cod_data_source_block           for_compound15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2043.5(10)
_cod_database_code               4318702