Structural diversity in the Cu(pyrazinecarboxylate)2/CdCl2 system: new one-, two- and three-dimensional mixed metal coordination polymers
Ciurtin, Delia M.; Smith, Mark D.; zur Loye, Hans-Conrad; Dalton Transactions  (2003) 1245–; doi:10.1039/b212148b

data_7012571
_publ_section_title
;
 Structural diversity in the Cu(pyrazinecarboxylate)2/CdCl2 system: new
 one-, two- and three-dimensional mixed metal coordination polymers
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1245
_journal_paper_doi               10.1039/b212148b
_journal_year                    2003
_chemical_formula_moiety
; 
[Cu(C5H3N2O2)2 (H2O)2 Cd2 Cl4 (H2O)2] 
;
_chemical_formula_sum            'C10 H14 Cd2 Cl4 Cu N4 O8'
_chemical_formula_weight         748.39
_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                76.568(3)
_cell_angle_beta                 75.419(3)
_cell_angle_gamma                86.280(3)
_cell_formula_units_Z            1
_cell_length_a                   6.7082(11)
_cell_length_b                   8.1416(13)
_cell_length_c                   10.3645(17)
_cell_measurement_reflns_used    2806
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.400
_cell_measurement_theta_min      2.572
_cell_volume                     532.83(15)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4887
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.512
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             359
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0292
_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 
[0.00000+1.00000exp(0.60(sin\q/\l)^2^)]/ 
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0240P)^2^+0.0000sin\q/\l] 
where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                1820
_reflns_number_total             2190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212148b.txt
_cod_data_source_block           cmpd2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012571