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_7230262
_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 Ag19 F21 Mo O14'
_chemical_formula_weight         3936.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7978(17)
_cell_length_b                   25.140(3)
_cell_length_c                   32.296(4)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.8701
_cell_measurement_theta_min      2.8740
_cell_volume                     12015(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65305
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.255
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         2.864
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_description       block
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.137
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.5868
_refine_diff_density_max         2.920
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.310
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1348
_refine_ls_number_reflns         17133
_refine_ls_number_restraints     1613
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0927
_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^)+(0.0325P)^2^+819.4069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                16432
_reflns_number_total             17133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00243f2.cif
_cod_data_source_block           Complex5
_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               7230262
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.470
_shelx_estimated_absorpt_t_max   0.668
_shelx_res_checksum              57280