Bis{μ-2-[(pyrimidin-2-yl)aminomethyl]phenolato}-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^-bis({2-[(pyrimidin-2-yl-κ<i>N</i>)aminomethyl]phenol}silver(I)) dihydrate
Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m1538–m1539; doi:10.1107/S1600536812045783

data_2237075
_publ_section_title
;
 Bis{\m-2-[(pyrimidin-2-yl)aminomethyl]phenolato}-\k^2^<i>N</i>^1^:<i>O</i>;\k^2^<i>O</i>:<i>N</i>^1^-bis({2-[(pyrimidin-2-yl-\k<i>N</i>)aminomethyl]phenol}silver(I))
 dihydrate
;
_journal_coeditor_code           XU5644
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1538
_journal_page_last               m1539
_journal_paper_doi               10.1107/S1600536812045783
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ag2 (C11 H10 N3 O)2 (C11 H11 N3 O)2], 2H2 O'
_chemical_formula_moiety         'C44 H42 Ag2 N12 O4, 2(H2 O)'
_chemical_formula_sum            'C44 H46 Ag2 N12 O6'
_chemical_formula_weight         1054.67
_chemical_name_systematic
;
Bis{\m-2-[(pyrimidin-2-yl)aminomethyl]phenolato}-
\k^2^<i>N</i>^1^:<i>O</i>;\k^2^<i>O</i>:<i>N</i>^1^-bis({2-[(pyrimidin-2-
yl-\k<i>N</i>)aminomethyl]phenol}silver(I)) dihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2992(4)
_cell_length_b                   24.8080(10)
_cell_length_c                   9.8158(5)
_cell_measurement_reflns_used    13157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.10
_cell_volume                     2148.02(17)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       '\w 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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20943
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.8516
_exptl_absorpt_correction_T_min  0.8066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+4.7243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                3230
_reflns_number_total             4910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5644.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237075
_cod_database_fobs_code          2237075