Silver ethynide clusters constructed with fluorinated β-diketonate ligands
Jin, Jun-Ling; Shen, Yang-Lin; Xie, Yun-Peng; Lu, Xing; CrystEngComm 20 (2018) 2036–; doi:10.1039/C8CE00243F

data_7230256
_publ_section_title
;
 Silver ethynide clusters constructed with fluorinated \b-diketonate
 ligands
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2036
_journal_paper_doi               10.1039/C8CE00243F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C70 H84 Ag12 F24 O10'
_chemical_formula_weight         2835.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-15 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.631(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9191(12)
_cell_length_b                   18.5105(14)
_cell_length_c                   16.4798(13)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.2877
_cell_measurement_theta_min      3.0461
_cell_volume                     4653.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31150
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.835
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.195
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8131
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+111.7992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7373
_reflns_number_total             8131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00243f2.cif
_cod_data_source_block           Complex2
_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 7230255--7230262.cif.
;
_cod_database_code               7230256
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.499
_shelx_estimated_absorpt_t_max   0.635
_shelx_res_checksum              22835