Chiral crystallization and optical properties of three metal complexes based on two non-centrosymmetric tripodal ligands.
Zhang, Ming-Dao; Shi, Zhi-Qiang; Chen, Min-Dong; Zheng, He-Gen; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5818–5825; doi:10.1039/c5dt00292c

data_7034018
_publ_section_title
;
 Chiral crystallization and optical properties of three metal complexes
 based on two non-centrosymmetric tripodal ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5818
_journal_page_last               5825
_journal_paper_doi               10.1039/c5dt00292c
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C82 H88 Cd2 N10 O14'
_chemical_formula_sum            'C82 H88 Cd2 N10 O14'
_chemical_formula_weight         1662.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-09 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                89.991(2)
_cell_angle_beta                 90.030(1)
_cell_angle_gamma                112.009(3)
_cell_formula_units_Z            1
_cell_length_a                   10.971(3)
_cell_length_b                   12.137(3)
_cell_length_c                   15.696(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.688
_cell_measurement_theta_min      2.227
_cell_volume                     1937.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1146
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         8167
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1662P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                7884
_reflns_number_total             8167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00292c2.cif
_cod_data_source_block           2345
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034016--7034018.cif.
;
_cod_original_cell_volume        1937.8(9)
_cod_original_sg_symbol_Hall     P1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7034018