Self-assembly of heteroleptic dinuclear silver(i) complexes bridged by bis(diphenylphosphino)ethyne.
Keller, Sarah; Camenzind, Timothy N.; Abraham, Johannes; Prescimone, Alessandro; Häussinger, Daniel; Constable, Edwin C.; Housecroft, Catherine E.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 946–957; doi:10.1039/c7dt03923a

data_7045110
_publ_section_title
;
 Self-assembly of heteroleptic dinuclear silver(i) complexes bridged by
 bis(diphenylphosphino)ethyne.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              946
_journal_page_last               957
_journal_paper_doi               10.1039/c7dt03923a
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'Timothy Camnzind / Sarah Keller'
_chemical_formula_moiety         'C83 H64 Ag2 Cl2 F12 N6 P6'
_chemical_formula_sum            'C83 H64 Ag2 Cl2 F12 N6 P6'
_chemical_formula_weight         1845.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-11-08
_audit_creation_method           CRYSTALS_ver_14.61_build_5809
_audit_update_record
;
2017-10-16 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.386(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.7942(10)
_cell_length_b                   30.1578(13)
_cell_length_c                   44.766(2)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4
_cell_volume                     31981(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            226517
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.318
_diffrn_reflns_theta_min         1.865
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.338
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14880
_exptl_crystal_recrystallization_method
; 
DCM / Et2O
;
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         6.62
_refine_diff_density_min         -3.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4015
_refine_ls_number_reflns         57864
_refine_ls_number_restraints     4356
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.0041746
_refine_ls_shift/su_mean         0.0000483
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 3.03 4.56 2.11 0.521 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1046
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1040
_reflns_limit_h_max              28
_reflns_limit_h_min              -29
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              54
_reflns_limit_l_min              0
_reflns_number_gt                52995
_reflns_number_total             59009
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0679
_oxford_refine_ls_scale          0.009(0)
_oxford_reflns_number_all        58756
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'CAT026_123K_0m in P2(1)/c'
_cod_data_source_file            c7dt03923a2.cif
_cod_data_source_block           CAT026_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 7045108--7045110.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7045110