Construction of luminescent high-nuclearity Zn-Ln rectangular nanoclusters with flexible long-chain Schiff base ligands.
Wang, Shiqing; Yang, Xiaoping; Zhu, Ting; Bo, Le; Wang, Ruihu; Huang, Shaoming; Wang, Chengri; Jiang, Dongmei; Chen, Hongfen; Jones, Richard A.; Dalton transactions (Cambridge, England : 2003) 47 (2017) 53–57; doi:10.1039/c7dt02576a

data_7044823
_publ_section_title
;
 Construction of luminescent high-nuclearity Zn-Ln rectangular
 nanoclusters with flexible long-chain Schiff base ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              53
_journal_page_last               57
_journal_paper_doi               10.1039/c7dt02576a
_journal_volume                  47
_journal_year                    2017
_chemical_formula_sum            'C87 H124 Br4 N8 O75.5 Sm8 Zn6'
_chemical_formula_weight         4404.60
_chemical_name_systematic        cluster-1
_chemical_properties_physical    ', Heat-sensitive'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
;
2017-05-20 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                69.7890(10)
_cell_angle_beta                 76.1150(10)
_cell_angle_gamma                89.1930(10)
_cell_formula_units_Z            1
_cell_length_a                   14.4478(11)
_cell_length_b                   14.9363(12)
_cell_length_c                   20.1881(15)
_cell_measurement_reflns_used    3765
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.8116
_cell_measurement_theta_min      1.3279
_cell_volume                     3957.5(5)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28092
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    4.903
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2122
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.063
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13722
_refine_ls_number_restraints     600
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1469P)^2^+5.6117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                10256
_reflns_number_total             13722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02576a2.cif
_cod_data_source_block           cluster-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7044823--7044825.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C87 H124 Br4 N8 O75.50 Sm8 Zn6'
_cod_database_code               7044823