Crystal engineering of zinc(ii) and copper(ii) complexes containing 3,5-dimethylisoxazole-4-carboxylate ligand via O?H?N, C?H?A (A = N, O and ?) and bifurcated C?H?N/O interactions
Wang, Chuan-Feng; Zhu, Zhen-Yu; Zhang, Zheng-Xing; Chen, Zhen-Xia; Zhou, Xi-Geng; CrystEngComm 9 (2007) 35–; doi:10.1039/b615091h

data_7202571
_publ_section_title
;
 Crystal engineering of zinc(ii) and copper(ii) complexes containing
 3,5-dimethylisoxazole-4-carboxylate ligand via O?H?N, C?H?A (A = N, O
 and ?) and bifurcated C?H?N/O interactions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              35
_journal_paper_doi               10.1039/b615091h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C12 H12 Cu N2 O6'
_chemical_formula_weight         343.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.236(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.028(4)
_cell_length_b                   12.693(5)
_cell_length_c                   11.881(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1500.2(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5993
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.8906
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.642
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.642
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                1264
_reflns_number_total             2630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615091h.txt
_cod_data_source_block           f60331b
_cod_original_cell_volume        1500.4(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7202571