Effect of anion on Ag(i) meso-helical chains formed with 4,4′-dipyridyl ketone: solvent versus anion bridging and anion effects on the strength of ligand binding
Patil, Komal M.; Cameron, Scott A.; Moratti, Stephen C.; Hanton, Lyall R.; CrystEngComm 16 (2014) 4587–; doi:10.1039/c4ce00155a

data_7215195
_publ_section_title
;
 Effect of anion on Ag(i) meso-helical chains formed with
 4,4&#x2032;-dipyridyl ketone: solvent versus anion bridging and anion
 effects on the strength of ligand binding
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4587
_journal_paper_doi               10.1039/c4ce00155a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C28 H25 Ag2 Cl2 N7 O10'
_chemical_formula_weight         906.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.874(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.8231(5)
_cell_length_b                   18.8411(11)
_cell_length_c                   22.8612(13)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.1347
_cell_measurement_theta_min      2.8016
_cell_volume                     3369.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38976
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
The PLATON SQUEEZE procedure was used to treat regions of diffuse
solvent which could not be sensibly modelled in terms of atomic
sites. Their contribution to the diffraction pattern was removed
and modified F(obs)**2 written to a new HKL file. 
Total electron count is 70 electrons in a total void volume of 141 \%A^3^.
The number of electrons thus located are included in the
formula, formula weight, calculated density, mu and F(000).
This residual electron density was assigned to one molecule of MeCN solvent
[70/4 = 17.5 e per asymmetric unit; CH3CN = 22 e]
;
_refine_diff_density_max         2.541
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8285
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+22.2009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                6571
_reflns_number_total             8285
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00155a2.cif
_cod_data_source_block           Complex_4(kp03_10h)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215192--7215200.cif.
;
_cod_original_cell_volume        3369.3(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7215195