Four cluster-containing highly connected coordination networks: syntheses, structures, and properties
Du, Peng; Yang, Yan; Kang, Da-Wei; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 16 (2014) 6372–; doi:10.1039/c4ce00098f

data_7216819
_publ_section_title
;
 Four cluster-containing highly connected coordination networks:
 syntheses, structures, and properties
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6372
_journal_paper_doi               10.1039/c4ce00098f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C84 H70 Cd5 N24 O22'
_chemical_formula_sum            'C84 H70 Cd5 N24 O22'
_chemical_formula_weight         2329.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                88.002(4)
_cell_angle_beta                 83.199(4)
_cell_angle_gamma                86.478(3)
_cell_formula_units_Z            1
_cell_length_a                   11.014(5)
_cell_length_b                   13.170(5)
_cell_length_c                   14.7730(8)
_cell_measurement_reflns_used    6827
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1254
_cell_measurement_theta_min      2.7625
_cell_volume                     2123.0(13)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13159
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.7685
_exptl_absorpt_correction_T_min  0.7164
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7462
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.135
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0335P)^2^+1.4685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                6343
_reflns_number_total             7462
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00098f2.cif
_cod_data_source_block           Compound-4
_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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2123.0(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216819