Novel hydrogen bond network topologies in complexes of the ditopic ligand 5-amino-3-(pyrid-2-yl)-1H-pyrazole
Jones, Leigh F.; Camm, Kenneth D.; Kilner, Colin A.; Halcrow, Malcolm A.; CrystEngComm 8 (2006) 719–; doi:10.1039/b609424d

data_7203563
_publ_section_title
;
 Novel hydrogen bond network topologies in complexes of the ditopic
 ligand 5-amino-3-(pyrid-2-yl)-1H-pyrazole
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              719
_journal_paper_doi               10.1039/b609424d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C32 H28 Cu2 N16, 0.25[H2 O]'
_chemical_formula_sum            'C32 H28.5 Cu2 N16 O0.25'
_chemical_formula_weight         768.29
_chemical_name_systematic
;
Tetrakis(5-amino-3-{pyrid-2-yl}pyrazolido)dicopper(II)
hydrate (0.5/0.25) (7.xH~2~O; x = 0.25)
;
_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                 110.892(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3753(7)
_cell_length_b                   17.1300(13)
_cell_length_c                   16.3243(12)
_cell_measurement_reflns_used    19808
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      3.72
_cell_volume                     3233.1(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_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_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '/w and /f 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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19808
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square prism'
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0139(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6706
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0760P)^2^+8.9318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                5132
_reflns_number_total             6706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609424d.txt
_cod_data_source_block           c:\datasets\leeds\kc2004~1\kc2004
_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/c'
_cod_original_formula_sum        'C32 H28.50 Cu2 N16 O0.25'
_cod_database_code               7203563