Synthesis, spectroscopic characterisation and structure of the first chiral heteroleptic bis(phthalocyaninato) rare earth complexes
Bian, Yongzhong; Wang, Rongming; Jiang, Jianzhuang; Lee, Chi-Hang; Wang, Jinzhi; Ng, Dennis K. P.; Chemical Communications (Cambridge, United Kingdom)  (2003) 1194–1195; doi:10.1039/b301139a

data_7113617
_publ_section_title
;
 Synthesis, spectroscopic characterisation and structure of the first
 chiral heteroleptic bis(phthalocyaninato) rare earth complexes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   10
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1194
_journal_page_last               1195
_journal_paper_doi               10.1039/b301139a
_journal_year                    2003
_chemical_formula_sum            'C85 H77 Cl3 N16 O6 Sm'
_chemical_formula_weight         1675.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.000(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.058(7)
_cell_length_b                   17.615(6)
_cell_length_c                   21.066(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7814(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40268
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.7699
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_type   'SEMI-EMPIRICAL FROM EQUIVALENTS'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.440
_refine_diff_density_min         -3.499
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         13761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+138.5656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2931
_refine_ls_wR_factor_ref         0.3165
_reflns_number_gt                9050
_reflns_number_total             13761
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103643
_cod_data_source_file            b301139a.txt
_cod_data_source_block           Sm(Pc)[Pc(OC5H11)4]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7815(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7113617