Syntheses, structures and photophysical properties of heterotrinuclear Zn2Ln clusters (Ln = Nd, Eu, Tb, Er, Yb).
Xu, Hai-Bing; Zhong, Ye-Teng; Zhang, Wei-Xiong; Chen, Zhong-Ning; Chen, Xiao-Ming; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5676–5682; doi:10.1039/c000783h

data_7025442
_publ_section_title
;
 Syntheses, structures and photophysical properties of heterotrinuclear
 Zn2Ln clusters (Ln = Nd, Eu, Tb, Er, Yb).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5676
_journal_page_last               5682
_journal_paper_doi               10.1039/c000783h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C50 H33.5 Cl F12 N4 Nd O10 Zn2'
_chemical_formula_weight         1388.74
_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                 125.0233(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.7227(18)
_cell_length_b                   18.4700(10)
_cell_length_c                   24.1252(13)
_cell_measurement_reflns_used    8877
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.334
_cell_measurement_theta_min      2.383
_cell_volume                     12670.5(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32525
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.8630
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.042
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         12444
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1190P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                8827
_reflns_number_total             12444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000783h.txt
_cod_data_source_block           nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        12670.4(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C50 H33.50 Cl F12 N4 Nd O10 Zn2'
_cod_database_code               7025442