Four novel coordination compounds containing Hpypza ligand [Hpypza = [3-(2-pyridyl)-1-pyrazolyl] acetic acid]
Jie Yang; Lei Shen; Gao-Wen Yang; Qiao-Yun Li; Liu-Liu Zhu; Wei Shen; Cheng Ji; Xiao-Feng Shen; Inorganica Chimica Acta 392 (2012) 25–29; doi:10.1016/j.ica.2012.06.012

data_1512434
_publ_section_title
;
 Four novel coordination compounds containing Hpypza ligand [Hpypza =
 [3-(2-pyridyl)-1-pyrazolyl] acetic acid]
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              25
_journal_page_last               29
_journal_paper_doi               10.1016/j.ica.2012.06.012
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C10 H8 Cd Cl N3 O2'
_chemical_formula_sum            'C10 H8 Cd Cl N3 O2'
_chemical_formula_weight         350.05
_chemical_name_systematic
; 
 ? 
;
_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                88.48(3)
_cell_angle_beta                 75.85(3)
_cell_angle_gamma                70.57(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9609(16)
_cell_length_b                   8.7317(17)
_cell_length_c                   9.0662(18)
_cell_measurement_temperature    291(2)
_cell_volume                     575.3(2)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku mercury'
_diffrn_measurement_method       \w
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6018
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  0.6300
_exptl_absorpt_correction_T_min  0.6191
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.0335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2473
_reflns_number_total             2640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-25-29-2.CIF
_cod_data_source_block           t
_cod_database_code               1512434