Weak Ag—Ag and Ag—Pi Interactions in Templating Regio Selective Single and Double [2+2] Reactions of N,N'-bis(3-(4-pyridyl)acryloyl)-hydrazine in the Solid State
Ramkinkar Santra; Kaustuv Banerjee; Kumar Biradha; Chem.Commun. 47 (2011) 10740–; doi:10.1039/c1cc13994k

data_7106875
_publ_section_title
;
 Weak Ag---Ag and Ag---Pi Interactions in Templating Regio Selective
 Single and Double [2+2] Reactions of
 N,N'-bis(3-(4-pyridyl)acryloyl)-hydrazine in the Solid State
;
_journal_name_full               Chem.Commun.
_journal_page_first              10740
_journal_paper_doi               10.1039/c1cc13994k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C32 H36 N8 O8'
_chemical_formula_weight         660.69
_chemical_name_common
;
r-1,t-3-bis(4-pyridyl)-c-2,t-4-bis(N-(3(4-pyridyl)acryloyl) -
hydrazinocarbonyl)cyclobutane,tetra hydrate
;
_chemical_name_systematic
;
r-1,t-3-bis(4-pyridyl)-c-2,t-4-bis(N-(3(4-pyridyl)acryloyl)
-hydrazinocarbonyl)cyclobutane,tetra hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.941(6)
_cell_angle_beta                 84.373(8)
_cell_angle_gamma                80.613(6)
_cell_formula_units_Z            1
_cell_length_a                   4.7469(9)
_cell_length_b                   9.6101(18)
_cell_length_c                   17.895(3)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.15
_cell_volume                     799.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker CCD APEX2'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                1834
_reflns_number_total             2625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13994k.txt
_cod_data_source_block           MCB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106875