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_7235422
_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         'C48 H28 Ag2 N8, 2.75(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C50.75 H33.5 Ag2 B2 Cl5.5 F8 N8'
_chemical_formula_weight         1339.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                66.629(3)
_cell_angle_beta                 87.281(4)
_cell_angle_gamma                81.087(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6406(5)
_cell_length_b                   15.5529(8)
_cell_length_c                   16.8867(12)
_cell_measurement_reflns_used    1939
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.88
_cell_volume                     2534.1(3)
_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      123.15
_diffrn_measured_fraction_theta_full 0.999
_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_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.324
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.619745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ? was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0955 before and 0.0555 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0977 before and 0.0641 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       needle
_exptl_crystal_F_000             1327
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.947
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         16756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0388P)^2^+4.7818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12764
_reflns_number_total             16756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01851f1.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C50.75 H33.50 Ag2 B2 Cl5.50 F8 N8'
_cod_database_code               7235422
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.659
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(F67A)=1-FVAR(1)
 Sof(F67B)=FVAR(1)
 Fixed Sof: Cl74(0.75) Cl75(0.75) Cl77(0.5) Cl80(0.5) C73(0.75) H73A(0.75)
 H73B(0.75) C76(0.5) H76A(0.5) H76B(0.5) C79(0.5) H79A(0.5) H79B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C73(H73A,H73B), C76(H76A,H76B), C79(H79A,H79B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C19(H19), C20(H20),
 C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C34(H34), C35(H35),
  C36(H36), C38(H38), C39(H39), C40(H40), C47(H47), C48(H48), C49(H49),
 C50(H50), C53(H53), C54(H54), C55(H55), C56(H56)
;