Novel lanthanide(II) complexes supported by carbon-bridged biphenolate ligands: synthesis, structure and catalytic activity.
Deng, Mingyu; Yao, Yingming; Shen, Qi; Zhang, Yong; Sun, Jin; Dalton transactions (Cambridge, England : 2003)  (2004) 944–950; doi:10.1039/b317027f

data_7013997
_publ_section_title
;
 Novel lanthanide(II) complexes supported by carbon-bridged biphenolate
 ligands: synthesis, structure and catalytic activity.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              944
_journal_page_last               950
_journal_paper_doi               10.1039/b317027f
_journal_year                    2004
_chemical_formula_moiety         'C78 H148 N12 O10 P4 Sm2 '
_chemical_formula_sum            'C78 H148 N12 O10 P4 Sm2'
_chemical_formula_weight         1838.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2003-12-26
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90
_cell_angle_beta                 111.652(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.051(2)
_cell_length_b                   28.238(3)
_cell_length_c                   16.433(3)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     5197.5(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9768
_diffrn_measured_fraction_theta_max 0.9768
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47553
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.28
_refine_diff_density_max         3.08
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7445
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0059Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                7445
_reflns_number_total             8976
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b317027f.txt
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5197.3(13)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C70 H132 N12 O8 P4 Sm2,2(C4 H8 O) '
_cod_database_code               7013997