Metal-Containing Ligands for Mixed-Metal Polymers: Novel Cu(II)-Ag(I) Mixed-Metal Coordination Polymers Generated from [Cu(2-methylpyrazine-5-carboxylate)2(H2O)].3H2O and Silver(I) Salts
Yu-Bin Dong; Mark D. Smith; Hans-Conrad zur Loye; Inorganic Chemistry 39 (2000) 1943–1949; doi:10.1021/ic991475y

data_4320917
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
730 South Main Street
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       ' hanno@psc.sc.edu'
_publ_contact_author_fax         ' (803) 777 9521'
_publ_contact_author_name        ' Dr. Hans-Conrad zur Loye'
_publ_contact_author_phone       ' (803)777 6916'
_publ_section_title
;
 Metal-Containing Ligands for Mixed-Metal Polymers: Novel Cu(II)-Ag(I)
 Mixed-Metal Coordination Polymers Generated from
 [Cu(2-methylpyrazine-5-carboxylate)2(H2O)].3H2O and Silver(I) Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1943
_journal_page_last               1949
_journal_paper_doi               10.1021/ic991475y
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H14 Ag B Cu F4 N4 O6'
_chemical_formula_weight         568.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.827(5)
_cell_length_b                   9.6430(19)
_cell_length_c                   7.4525(15)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      6.2
_cell_measurement_theta_min      3.4
_cell_volume                     1849.7(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1445
_diffrn_reflns_theta_full        23.97
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0558P)^2^+10.3934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                1325
_reflns_number_total             1445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991475y_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320917