2D and 3D coordination polymers based on 2,2′-bipyrimidine and cyanide bridging ligands incorporating coordinated and guest ammonia molecules. Synthesis, crystal structures, magnetic properties and thermal analysis of {[Ni(CN)4]2[(Ni(NH3)2)2(bpym)]·2H2O}n and {[Cu2(CN)2(bpym)]·NH3}n
Colacio, Enrique; Lloret, Francesc; Navarrete, Miguel; Romerosa, Antonio; Stoeckli-Evans, Helen; Suarez-Varela, José; New Journal of Chemistry 29 (2005) 1189–; doi:10.1039/b507136d

data_7050000
_publ_section_title
;
 2D and 3D coordination polymers based on 2,2&#x2032;-bipyrimidine and
 cyanide bridging ligands incorporating coordinated and guest ammonia
 molecules. Synthesis, crystal structures, magnetic properties and
 thermal analysis of {[Ni(CN)4]2[(Ni(NH3)2)2(bpym)]&#x00B7;2H2O}n and
 {[Cu2(CN)2(bpym)]&#x00B7;NH3}n
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1189
_journal_paper_doi               10.1039/b507136d
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C8 H11 N8 Ni2 O'
_chemical_formula_weight         352.67
_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                 104.623(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1210(8)
_cell_length_b                   11.4690(10)
_cell_length_c                   13.5610(12)
_cell_measurement_reflns_used    1233
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.581
_cell_measurement_theta_min      5.829
_cell_volume                     1372.6(2)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6205
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboic
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                1384
_reflns_number_total             1967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507136d.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7050000