{1,3-Bis[3-(2-pyridyl)-1<i>H</i>-pyrazol-1-yl]propan-2-ol}silver(I) perchlorate
Chun-Sen Liu; Xue-Song Shi; Acta Crystallographica Section E 63 (2007) m2139–m2140; doi:10.1107/S1600536807032928

data_2214585
_publ_contact_author_address
;
College of Material and Chemical Engineering
Zhengzhou University of Light Industry
Zhengzhou 450002
People's Republic of China
;
_publ_contact_author_email       chunsenliu@mail.nankai.edu.cn
_publ_contact_author_name        'Chun-Sen Liu'
_publ_section_title
;
 {1,3-Bis[3-(2-pyridyl)-1<i>H</i>-pyrazol-1-yl]propan-2-ol}silver(I)
 perchlorate
;
_journal_coeditor_code           CI2407
_journal_date_accepted           2007-07-05
_journal_date_recd_electronic    2007-06-26
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2139
_journal_page_last               m2140
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807032928
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C19 H18 N6 O)] Cl O4'
_chemical_formula_moiety         'C19 H18 Ag N6 O1 +, Cl O4 -'
_chemical_formula_sum            'C19 H18 Ag Cl N6 O5'
_chemical_formula_weight         553.71
_chemical_name_systematic
;{1,3-Bis[3-(2-pyridyl)-1<i>H</i>-pyrazol-1-yl]propan-2-ol}silver(I)
 perchlorate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.482(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.687(3)
_cell_length_b                   21.863(9)
_cell_length_c                   10.904(4)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.64
_cell_volume                     2061.5(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5960
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.8192
_exptl_absorpt_correction_T_min  0.8020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0393P)^2^+1.8827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                1497
_reflns_number_total             2135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2407.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2061.4(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214585
_cod_database_fobs_code          2214585