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_7006837
_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 H16 Br Cu N8, Br, C H4 O'
_chemical_formula_sum            'C17 H20 Br2 Cu N8 O'
_chemical_formula_weight         575.77
_chemical_name_common
'Bis(3-(pyrid-2-yl)-5-aminopyrazole)bromocopper(ii) bromide methanol solvate'
_chemical_name_systematic
;
Bis[3-(pyrid-2-yl)-5-aminopyrazole]bromocopper(II) bromide
methanol solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8159(18)
_cell_length_b                   21.777(5)
_cell_length_c                   22.260(5)
_cell_measurement_reflns_used    11667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.66
_cell_volume                     4273.6(16)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_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      100(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11667
_diffrn_reflns_theta_full        22.16
_diffrn_reflns_theta_max         22.16
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    4.788
_exptl_absorpt_correction_T_max  1.292
_exptl_absorpt_correction_T_min  0.549
_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            Brown
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0566
_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^)+(0.1071P)^2^+4.8832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                1834
_reflns_number_total             2602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514634h.txt
_cod_data_source_block           c:\datasets\leeds\cp138\cp138
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
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_cod_original_cell_volume        4273.5(16)
_cod_database_code               7006837