Crystal structure of [(R,R)-6,6-dimethyl-3-pyridin-2-yl-5,6,7,8-tetrahydro-5,7-methanoisoquinoline]-tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato]dysprosium(III), Dy(C17H18N2)(C8H4O2SF3)3
Xi-Li Li; Xiang-Li Feng; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 40–; doi:

data_8103074
_publ_section_title
;
 Crystal structure of
 [(R,R)-6,6-dimethyl-3-pyridin-2-yl-5,6,7,8-tetrahydro-5,7-methanoisoquinoline]-tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato]dysprosium(III),
 Dy(C17H18N2)(C8H4O2SF3)3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              40
_journal_volume                  226
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C41 H30 Dy F9 N2 O6 S3'
_chemical_formula_sum            'C41 H30 Dy F9 N2 O6 S3'
_chemical_formula_weight         1076.35
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 113.742(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.174(2)
_cell_length_b                   19.018(4)
_cell_length_c                   12.037(2)
_cell_measurement_reflns_used    891
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.36
_cell_measurement_theta_min      2.22
_cell_volume                     2131.9(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11457
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.987
_exptl_absorpt_correction_T_max  0.6470
_exptl_absorpt_correction_T_min  0.5870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0544
_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^)+(0.07P)^2^+0.85P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                5394
_reflns_number_total             6171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3249.cff
_cod_data_source_block           71018a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1) '
_cod_database_code               8103074