Syntheses of Two New 1D and 3D Networks of Cu(II) and Co(II) Using Malonate and Urotropine as Bridging Ligands: Crystal Structures and Magnetic Studies
Sanjit Konar; Partha Sarathi Mukherjee; Michael G. B. Drew; Joan Ribas; Nirmalendu Ray Chaudhuri; Inorganic Chemistry 42 (2003) 2545–2552; doi:10.1021/ic020549u

data_4313465
_publ_section_title
;
 Syntheses of Two New 1D and 3D Networks of Cu(II) and Co(II) Using
 Malonate and Urotropine as Bridging Ligands: Crystal Structures and
 Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2545
_journal_page_last               2552
_journal_paper_doi               10.1021/ic020549u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C9 H10 Cu2 N2 O11.5'
_chemical_formula_weight         457.27
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_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                   14.80(2)
_cell_length_b                   14.54(2)
_cell_length_c                   7.325(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1576(4)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4728
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2594
_reflns_number_gt                1031
_reflns_number_total             1625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020549u_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'C9 H10 Cu2 N2 O11.50'
_cod_database_code               4313465