#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:37:59 +0300 (Fri, 05 May 2023) $
#$Revision: 283127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131506.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131506
loop_
_publ_author_name
'Ohms, Leon'
'Eickhoff, Liesa'
'Kramer, Pascal'
'Villinger, Alexander'
'Bresien, Jonas'
'Schulz, Axel'
_publ_section_title
;
 Coinage metal complexes of multidentate Pacman phosphane ligands.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5245
_journal_page_last               5248
_journal_paper_doi               10.1039/d3cc01174g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'C58 H76 Ag N10 P2 , C F3 O3 S -, 6.253(C2 H3 N)'
_chemical_formula_sum            'C71.51 H94.76 Ag F3 N16.25 O3 P2 S'
_chemical_formula_weight         1488.89
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-28 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.706(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7617(16)
_cell_length_b                   26.139(3)
_cell_length_c                   37.462(4)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.37
_cell_volume                     15213(3)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            581353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.829
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             6253
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
The unit cell contains sixteen acetonitrile molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1882
_refine_ls_number_reflns         29892
_refine_ls_number_restraints     1243
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0507P)²+39.3105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22294
_reflns_number_total             29892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01174g10.cif
_cod_data_source_block           is_lo23b
_cod_depositor_comments
'Adding full bibliography for 7131503--7131510.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131506
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.973
_platon_squeeze_void_probe_radius 1.20
