Synthesis, Solid-State NMR, and X-ray Powder Diffraction Characterization of Group 12 Coordination Polymers, Including the First Example of a C-Mercuriated Pyrazole
Masciocchi, Norberto; Galli, Simona; Alberti, Enrica; Sironi, Angelo; Di Nicola, Corrado; Pettinari, Claudio; Pandolfo, Luciano; Inorganic Chemistry 45 (2006) 9064–9074; doi:10.1021/ic061349b

data_4333063
_publ_section_title
;
 Synthesis, Solid-State NMR, and X-ray Powder Diffraction Characterization
 of Group 12 Coordination Polymers, Including the First Example of a
 C-Mercuriated Pyrazole
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9064
_journal_page_last               9074
_journal_paper_doi               10.1021/ic061349b
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C10 H14 Cd N4 O4'
_chemical_formula_weight         366.66
_chemical_name_common            '[Cd(Ac)(Hpz)2]n Polymorph alpha'
_chemical_name_systematic
;
 catena bis-mu-acetate,bispyrazole cadmium(ii) triclinic polymorph
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.38(6)
_cell_angle_beta                 89.94(6)
_cell_angle_gamma                103.22(5)
_cell_formula_units_Z            2
_cell_length_a                   5.025(3)
_cell_length_b                   7.867(5)
_cell_length_c                   8.898(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     332.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Axs Smart'
_diffrn_measurement_method       'omega 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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1282
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        17
_diffrn_standards_interval_time  14400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.7190
_exptl_absorpt_correction_T_min  0.2670
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             182
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0611
_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^)+(0.1140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                1128
_reflns_number_total             1199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061349bsup1.cif
_cod_data_source_block           Compound_1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C10 H14 Cd1 N4 O4'
_cod_database_code               4333063