Conjugated metallorganic macrocycles: opportunities for coordination-driven planarization of bidentate, pyridine-based ligands.
Hamm, Danielle C.; Braun, Lindsey A.; Burazin, Alex N.; Gauthier, Amanda M.; Ness, Kendra O.; Biebel, Casey E.; Sauer, Jon S.; Tanke, Robin; Noll, Bruce C.; Bosch, Eric; Bowling, Nathan P.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 948–958; doi:10.1039/c2dt31914d

data_7020763
_publ_section_title
;
 Conjugated metallorganic macrocycles: opportunities for
 coordination-driven planarization of bidentate, pyridine-based ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              948
_journal_page_last               958
_journal_paper_doi               10.1039/c2dt31914d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C28 H20 Ag N2, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C30 H24 Ag F3 N2 O4 S'
_chemical_formula_weight         673.44
_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'
_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           'APEX2 v2011.4-1'
_cell_angle_alpha                90
_cell_angle_beta                 95.252(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5430(9)
_cell_length_b                   18.135(2)
_cell_length_c                   20.575(3)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      17.5927
_cell_measurement_theta_min      2.8461
_cell_volume                     2802.7(6)
_computing_cell_refinement       'SAINT v7.68a (Bruker AXS, 2010)'
_computing_data_collection       'SMART X2S (Bruker AXS, 2011)'
_computing_data_reduction        'SAINT v7.68a (Bruker AXS, 2010)'
_computing_molecular_graphics    'Jmol (www.jmol.org)'
_computing_publication_material  'APEX2 v2011.4-1 (Bruker AXS, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43347
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.46
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'XOS X-beam'
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI 53711, USA.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0445P)^2^+1.3536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                3967
_reflns_number_total             4958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31914d.txt
_cod_data_source_block           I
_cod_database_code               7020763