Bipyridyl Second Ligand Dependent Structural and Magnetic Properties of Cu(II) Complexes with Pyridine-2,6-dicarboxylate and Water Molecule as First Ligand
Cui, Shuxin; Zhao, Yulong; Zhang, Jingping; Liu, Qun; Zhang, Yan; Crystal Growth & Design 8 (2008) 3803–; doi:10.1021/cg8004536

data_4508943
_publ_section_title
;
 Bipyridyl Second Ligand Dependent Structural and Magnetic Properties of
 Cu(II) Complexes with Pyridine-2,6-dicarboxylate and Water Molecule as
 First Ligand
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3803
_journal_paper_doi               10.1021/cg8004536
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C23 H21 Cu N3 O7'
_chemical_formula_weight         514.97
_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                83.030(5)
_cell_angle_beta                 79.065(5)
_cell_angle_gamma                65.708(5)
_cell_formula_units_Z            4
_cell_length_a                   9.825(5)
_cell_length_b                   10.230(5)
_cell_length_c                   24.405(5)
_cell_measurement_reflns_used    12442
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.19
_cell_volume                     2192.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12442
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0228P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                4914
_reflns_number_total             8456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8004536sup2.cif
_cod_data_source_block           qa004
_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_database_code               4508943