Syntheses, Structure, and Properties of the Metal Complexes with 3-(2-Pyridyl)pyrazole-Based Ligands: Tuning the Complex Structures by Ligand Modifications
Zou, Ru-Qiang; Liu, Chun-Sen; Huang, Zheng; Hu, Tong-Liang; Bu, Xian-He; Crystal Growth & Design 6 (2006) 99–; doi:10.1021/cg050210t

data_4504495
_publ_section_title
;
 Syntheses, Structure, and Properties of the Metal Complexes with
 3-(2-Pyridyl)pyrazole-Based Ligands:&#x2009; Tuning the Complex
 Structures by Ligand Modifications
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              99
_journal_paper_doi               10.1021/cg050210t
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C40 H40 Co2 N14 O8, 2(N O3)'
_chemical_formula_structural     '2(Co 2+), 2(C20 H18 N6), 4(N O3), 2(H2 O)'
_chemical_formula_sum            'C40 H40 Co2 N16 O14'
_chemical_formula_weight         1086.74
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   18.170(7)
_cell_length_b                   13.240(5)
_cell_length_c                   19.064(7)
_cell_measurement_reflns_used    1050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      3.22
_cell_volume                     4586(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'bruker ccd area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25135
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.866349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; bruker, 1996)'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0304P)^2^+2.7643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                2497
_reflns_number_total             4691
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            cg050210tsi20051104_022830.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4504495