Multicomponent self-assembly of a pentanuclear Ir-Zn heterometal-organic polyhedron for carbon dioxide fixation and sulfite sequestration.
Li, Xuezhao; Wu, Jinguo; He, Cheng; Zhang, Rong; Duan, Chunying; Chemical communications (Cambridge, England) 52 (2016) 5104–5107; doi:10.1039/c6cc00064a

data_7118796
_publ_section_title
;
 Multicomponent self-assembly of a pentanuclear Ir-Zn heterometal-organic
 polyhedron for carbon dioxide fixation and sulfite sequestration.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5104
_journal_page_last               5107
_journal_paper_doi               10.1039/c6cc00064a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C116 H98 B4 F17 Ir2 N25 O3 Zn3'
_chemical_formula_weight         2836.94
_chemical_name_systematic        Ir-Zn1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.295(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.5050(11)
_cell_length_b                   19.1096(5)
_cell_length_c                   24.9760(8)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.24
_cell_volume                     13029.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_T_max  0.5560
_exptl_absorpt_correction_T_min  0.5024
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.399
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1493
_refine_ls_number_reflns         22924
_refine_ls_number_restraints     374
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1563P)^2^+20.9359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2446
_reflns_number_gt                14434
_reflns_number_total             22924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00064a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118795--7118797.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7118796