Polymeric Helical Motifs from the Self-Assembly of Silver Salts and Pyridazine
Lucia Carlucci; Gianfranco Ciani; Davide M. Proserpio; Angelo Sironi; Inorganic Chemistry 37 (1998) 5941–5943; doi:10.1021/ic9805022

data_4323127
_publ_section_title
;
 Polymeric Helical Motifs from the Self-Assembly of Silver Salts and
 Pyridazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5941
_journal_page_last               5943
_journal_paper_doi               10.1021/ic9805022
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C4 H4 Ag N3 O3'
_chemical_formula_weight         249.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.972(3)
_cell_length_b                   3.6750(10)
_cell_length_c                   20.347(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.
_cell_measurement_theta_min      7.
_cell_volume                     1343.1(5)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       omega-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3070
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.472
_exptl_crystal_description       column
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.320
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.320
_refine_ls_R_factor_obs          0.0581
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+44.7700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1412
_reflns_number_observed          1583
_reflns_number_total             2638
_reflns_observed_criterion       >1sigma(I)
_cod_data_source_file            ic9805022_1.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+44.7700P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+44.7700P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323127