Anion Influence on the Structure ofN,O-Hybrid Pyrazole ZnII, CdII, and HgIIComplexes. Synthesis, Characterization, and Theoretical Studies
Guerrero, Miguel; Pons, Josefina; Ros, Josep; Font-Bardia, Mercè; Branchadell, Vicenç; Crystal Growth & Design 12 (2012) 3700–; doi:10.1021/cg300506c

data_4506374
_publ_section_title
;
 Anion Influence on the Structure ofN,O-Hybrid Pyrazole ZnII, CdII, and
 HgIIComplexes. Synthesis, Characterization, and Theoretical Studies
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3700
_journal_paper_doi               10.1021/cg300506c
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C16 H28 Cd Cl N4 O7, Cl O4'
_chemical_formula_sum            'C16 H28 Cd Cl2 N4 O11'
_chemical_formula_weight         635.72
_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                 95.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.267(3)
_cell_length_b                   14.302(3)
_cell_length_c                   17.097(4)
_cell_measurement_reflns_used    694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     2500.9(11)
_computing_cell_refinement       AUTOMAR
_computing_data_collection       MARXDS
_computing_data_reduction        MARSCALE
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'MAR345 with image palte detector'
_diffrn_measurement_method       'phi scan'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16256
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0.037(2)
_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   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0848P)^2^+2.2295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                4785
_reflns_number_total             5060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300506c_si_001.cif
_cod_data_source_block           fimm98
_cod_depositor_comments
'Adding full bibliography for 4506373--4506374.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4506374