High-nuclearity silver ethynide clusters containing polynucleating oxygen donor ligands.
Jin, Jun-Ling; Xie, Yun-Peng; Lu, Xing; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12972–12978; doi:10.1039/c8dt02700e

data_7047343
_publ_section_title
;
 High-nuclearity silver ethynide clusters containing polynucleating oxygen
 donor ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12972
_journal_page_last               12978
_journal_paper_doi               10.1039/c8dt02700e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C44 H104 O20 P4 Sn6'
_chemical_formula_weight         1789.29
_chemical_name_systematic        Complex1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-16 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      25.4413
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_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
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_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20980
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.257
_diffrn_reflns_theta_max         24.257
_diffrn_reflns_theta_min         2.973
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/2 (Bruker,2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
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_refine_diff_density_max         1.033
_refine_diff_density_min         -0.751
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5753
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+22.9111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4948
_reflns_number_total             5753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02700e2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 7047343--7047346.cif.
;
_cod_original_cell_volume        3585.6(7)
_cod_database_code               7047343
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.806
_shelx_res_checksum              28759