Silver(I) sulfate coordination polymers with 4,4'-bipyridazine and pyridazino[4,5-<i>d</i>]pyridazine
Domasevitch, Konstantin V.; Gural'skiy, Il'ya A.; Solntsev, Pavlo V.; Rusanov, Eduard B.; Chernega, Alexander N.; Acta Crystallographica Section C 63 (2007) m259–m263; doi:10.1107/S0108270107021154

data_2015988
_publ_section_title
;
 Silver(I) sulfate coordination polymers with 4,4'-bipyridazine and
 pyridazino[4,5-<i>d</i>]pyridazine
;
_journal_coeditor_code           GD3101
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m259
_journal_page_last               m263
_journal_paper_doi               10.1107/S0108270107021154
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 (S O4) (C6 H4 N4) (H2 O)] , H2 O'
_chemical_formula_moiety         'C6 H6 Ag2 N4 O5 S , H2 O'
_chemical_formula_sum            'C6 H8 Ag2 N4 O6 S'
_chemical_formula_weight         479.96
_chemical_name_systematic
;
Poly[[aqua-\m~4~-pyridazino[4,5-d]pyridazine-\m~3~-sulfato-disilver(I)]
monohydrate]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL97
_cell_angle_alpha                85.9270(10)
_cell_angle_beta                 74.334(2)
_cell_angle_gamma                68.8160(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3733(2)
_cell_length_b                   8.7790(2)
_cell_length_c                   8.9006(3)
_cell_measurement_reflns_used    3014
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.38
_cell_volume                     587.14(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.700.00; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6007
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  0.7039
_exptl_absorpt_correction_T_min  0.3248
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.531
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0217P)^2^+0.5168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2720
_reflns_number_total             3014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3101.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015988
_cod_database_fobs_code          2015988