Multifunctional Homochiral Lanthanide Camphorates with Mixed Achiral Terephthalate Ligands
Ming-Ling Sun; Jian Zhang; Qi-Pu Lin; Pei-Xiu Yin; Yuan-Gen Yao; Inorganic Chemistry 49 (2010) 9257–9264; doi:10.1021/ic1007445

data_4316728
_publ_section_title
;
 Multifunctional Homochiral Lanthanide Camphorates with Mixed Achiral
 Terephthalate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9257
_journal_page_last               9264
_journal_paper_doi               10.1021/ic1007445
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C28 H36 Ho2 O14, C3 H7 N O'
_chemical_formula_sum            'C31 H43 Ho2 N O15'
_chemical_formula_weight         999.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9406(6)
_cell_length_b                   14.1007(6)
_cell_length_c                   18.8914(8)
_cell_measurement_reflns_used    8558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4754
_cell_measurement_theta_min      3.0336
_cell_volume                     3447.1(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25575
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.629
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.0900
_refine_diff_density_max         2.751
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                7225
_reflns_number_total             7899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007445_si_002_6.cif
_cod_data_source_block           Ho-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316728
_attachment                      Ho-6.cif