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_7230258
_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            'C88 H110 Ag17 F21 O10'
_chemical_formula_weight         3560.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-07 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                69.198(2)
_cell_angle_beta                 73.412(2)
_cell_angle_gamma                68.675(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4518(11)
_cell_length_b                   18.0340(14)
_cell_length_c                   24.8520(19)
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.4538
_cell_measurement_theta_min      2.9262
_cell_volume                     5548.6(7)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0237
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36908
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.821
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_description       block
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5953
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1466
_refine_ls_number_reflns         19397
_refine_ls_number_restraints     958
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+47.4395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16357
_reflns_number_total             19397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00243f2.cif
_cod_data_source_block           Complex4
_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               7230258
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.685
_shelx_estimated_absorpt_t_max   0.784
_shelx_res_checksum              43585