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_7215199
_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            'C22 H16 Ag F6 N4 O2 P'
_chemical_formula_weight         621.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.473(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.0709(7)
_cell_length_b                   18.5174(12)
_cell_length_c                   11.6388(8)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.1141
_cell_measurement_theta_min      2.6956
_cell_volume                     2370.8(3)
_computing_cell_refinement       'Bruker SMART'
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21026
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4407
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+6.7411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                4142
_reflns_number_total             4407
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00155a2.cif
_cod_data_source_block           Complex_8(kp03_43AR2)
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7215199