Two complexes of copper(II) salts with 5-amino-3-(pyrid-2-yl)-1H-pyrazole, the prototype for a new class of ditopic ligand.
Pask, Christopher M.; Camm, Kenneth D.; Bullen, Neil J.; Carr, Michael J.; Clegg, William; Kilner, Colin A.; Halcrow, Malcolm A.; Dalton transactions (Cambridge, England : 2003)  (2006) 662–664; doi:10.1039/b514634h

data_7006838
_publ_section_title
;
 Two complexes of copper(II) salts with
 5-amino-3-(pyrid-2-yl)-1H-pyrazole, the prototype for a new class of
 ditopic ligand.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              662
_journal_page_last               664
_journal_paper_doi               10.1039/b514634h
_journal_year                    2006
_chemical_formula_moiety         'C16 H18 Cu N8 O, S O4, C H4 O, H2 O'
_chemical_formula_sum            'C17 H24 Cu N8 O7 S'
_chemical_formula_weight         548.04
_chemical_name_common
;
Bis(5-amino-3-(pyrid-2-yl)pyrazole)aquacopper(ii) sulfate
monohydrate mono-methanol solvate
;
_chemical_name_systematic
;
Bis[5-amino-3-(pyrid-2-yl)pyrazole]aquacopper(II) sulfate
monohydrate mono-methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.705(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1984(11)
_cell_length_b                   12.8621(14)
_cell_length_c                   17.3027(19)
_cell_measurement_reflns_used    4267
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.29
_cell_measurement_theta_min      2.42
_cell_volume                     2214.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6814
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13828
_diffrn_reflns_theta_full        22.24
_diffrn_reflns_theta_max         22.24
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  1.162
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3183
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+5.1877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2280
_reflns_number_total             3183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514634h.txt
_cod_data_source_block           c:\shared\chris\crysta~1\cp180a\leeds105
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7006838