Heterodinuclear Complexes Containing d- and f-block Elements: Synthesis, Structural Characterization, and Metal-Metal Interactions of Novel Chromium(III)-Lanthanide(III) Compounds Bridged by Oxalate
Takayuki Sanada; Takayoshi Suzuki; Takafumi Yoshida; Sumio Kaizaki; Inorganic Chemistry 37 (1998) 4712–4717; doi:10.1021/ic971568k

data_4322967
_publ_contact_author
;
     Prof. Sumio Kaizaki
     Department of Chemistry,
     Graduate School of Science,
     Osaka University,
     Toyonaka 560, Japan.
;
_publ_contact_author_email       kaizaki@chem.sci.osaka-u.ac.jp
_publ_section_title
;
 Heterodinuclear Complexes Containing d- and f-block Elements: Synthesis,
 Structural Characterization, and Metal-Metal Interactions of Novel
 Chromium(III)-Lanthanide(III) Compounds Bridged by Oxalate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4712
_journal_page_last               4717
_journal_paper_doi               10.1021/ic971568k
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'local laboratory'
_chemical_formula_analytical     'C30 H34 B2 Cr N12 O8 Yb'
_chemical_formula_moiety         'C30 H34 B2 Cr N12 O8 Yb'
_chemical_formula_structural
'((C5 H7 O2)2 Cr (C2 O4) Yb (H B (C3 H3 N2)3)2)'
_chemical_formula_sum            'C30 H34 B2 Cr N12 O8 Yb'
_chemical_formula_weight         937.33
_chemical_melting_point          ?
_chemical_name_common            '[(acac)~2~Cr(ox)Yb(HBpz~3~)~2~]'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_date             'Mon Mar 31 10:24:51 1997'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record
;
97-7-14 text and data added by T. Suzuki
;
_cell_angle_alpha                90
_cell_angle_beta                 93.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.594(3)
_cell_length_b                   18.538(4)
_cell_length_c                   12.093(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.05
_cell_measurement_theta_min      14.8
_cell_volume                     1922.6(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01785
_diffrn_orient_matrix_UB_12      0.05236
_diffrn_orient_matrix_UB_13      0.01456
_diffrn_orient_matrix_UB_21      -0.07170
_diffrn_orient_matrix_UB_22      0.00291
_diffrn_orient_matrix_UB_23      -0.06836
_diffrn_orient_matrix_UB_31      -0.09020
_diffrn_orient_matrix_UB_32      -0.01266
_diffrn_orient_matrix_UB_33      0.04452
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.01
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6100
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        -0.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.763
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             932.00
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.80
_refine_ls_abs_structure_details centrosymmetric
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.392
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0333
_refine_ls_shift/esd_max         0.2480
_refine_ls_shift/esd_mean        0.0130
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + (0.015|Fo|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0400
_reflns_number_observed          4051
_reflns_number_total             5761
_reflns_observed_criterion       'I > 3 \s(I)'
_cod_data_source_file            ic971568k.cif
_cod_data_source_block           CroxYb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
(0.015|Fo|)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + (0.015|Fo|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1922.6(8)
_cod_database_code               4322967