Magnetic Coupling through the Carbon Skeleton of Malonate in Two Polymorphs of {[Cu(bpy)(H2O)][Cu(bpy)(mal)(H2O)]}(ClO4)2 (H2mal = Malonic Acid; bpy = 2,2'-Bipyridine)
Catalina Ruiz-Pérez; María Hernández-Molina; Pablo Lorenzo-Luis; Francesc Lloret; Juan Cano; Miguel Julve; Inorganic Chemistry 39 (2000) 3845–3852; doi:10.1021/ic000314n

data_4321264
_publ_section_title
;
 Magnetic Coupling through the Carbon Skeleton of Malonate in Two
 Polymorphs of {[Cu(bpy)(H2O)][Cu(bpy)(mal)(H2O)]}(ClO4)2 (H2mal = Malonic
 Acid; bpy = 2,2'-Bipyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3845
_journal_page_last               3852
_journal_paper_doi               10.1021/ic000314n
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C23 H22 Cl2 Cu2 N4 O14'
_chemical_formula_weight         776.1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2a -2ab'
_symmetry_space_group_name_H-M   'P b 21 a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.700(5)
_cell_length_b                   25.162(5)
_cell_length_c                   9.693(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5780(3)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9045
_diffrn_reflns_theta_max         70.02
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    4.215
_exptl_crystal_density_diffrn    1.798
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.36(3)
_refine_ls_extinction_coef       0.0038(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_all   1.255
_refine_ls_goodness_of_fit_obs   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.366
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+14.6387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2153
_refine_ls_wR_factor_obs         0.1264
_reflns_number_observed          7364
_reflns_number_total             9045
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000314n_2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+14.6387P] 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^)+(0.0669P)^2^+14.6387P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5780.3(34)
_cod_database_code               4321264