Structural control: can [2 ×2] silver grids be formed from 4,5-disubstituted 3,6-di(2-pyridyl) pyridazines?
Bodman, Samantha E.; Crowther, Anthony C.; Geraghty, Paul B.; Fitchett, Christopher M.; CrystEngComm 17 (2015) 81–; doi:10.1039/C4CE01851F

data_7235424
_publ_section_title
;
 Structural control: can [2 \\times 2] silver grids be formed from
 4,5-disubstituted 3,6-di(2-pyridyl) pyridazines?
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              81
_journal_paper_doi               10.1039/C4CE01851F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C72 H64 Ag4 N16, 4(C F3 O3 S), 2(C0.25 H Cl), 2(C1.5 N)'
_chemical_formula_sum            'C79.5 H66 Ag4 Cl2 F12 N18 O12 S4'
_chemical_formula_weight         2324.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-05-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1919(4)
_cell_length_b                   17.6525(5)
_cell_length_c                   28.3109(8)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.51
_cell_measurement_theta_min      2.37
_cell_volume                     8591.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            112774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_min         2.307
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8373.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       plate
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6462
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+27.1046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5140
_reflns_number_total             6462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01851f1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_formula_sum        'C79.50 H66 Ag4 Cl2 F12 N18 O12 S4'
_cod_database_code               7235424
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.738
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl43) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(H15A)=Sof(H15B)=Sof(C17)=Sof(H17A)=Sof(H17B)=1-FVAR(1)
 Sof(H15C)=Sof(H15D)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(1)
 Fixed Sof: F40(0.5) Cl43(0.5) C42(0.125) H42A(0.25) H42B(0.25) C1(0.5)
 N2(0.5) C6(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D), C4(H4A,H4B), C5(H5A,H5B), C17(H17A,H17B),
 C16(H16A,H16B), C42(H42A,H42B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C8(H8), C11(H11), C23(H23), C21(H21), C20(H20), C22(H22)
;