#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050000
loop_
_publ_author_name
'Colacio, Enrique'
'Lloret, Francesc'
'Navarrete, Miguel'
'Romerosa, Antonio'
'Stoeckli-Evans, Helen'
'Suarez-Varela, José'
_publ_section_title
;
 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
;
_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/[σ²(Fo²)+(0.0236P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.87457(7) 0.15170(5) 0.12527(5) 0.0337(2) Uani 1 1 d . . .
Ni2 Ni 0.77926(8) 0.06700(6) 0.46891(5) 0.0383(2) Uani 1 1 d . . .
N3 N 0.9578(4) -0.0218(3) 0.1211(3) 0.0310(10) Uani 1 1 d . . .
N1 N 0.9386(4) 0.1481(3) -0.0161(3) 0.0307(10) Uani 1 1 d . . .
N7 N 0.8328(5) 0.1296(4) 0.2654(3) 0.0420(11) Uani 1 1 d . . .
N6 N 0.7987(5) 0.3208(4) 0.1022(3) 0.0449(12) Uani 1 1 d . . .
N4 N 1.0910(5) 0.2095(4) 0.1999(3) 0.0479(12) Uani 1 1 d . . .
H4A H 1.1421 0.2276 0.1540 0.072 Uiso 1 1 calc R . .
H4B H 1.1397 0.1533 0.2405 0.072 Uiso 1 1 calc R . .
H4C H 1.0836 0.2723 0.2369 0.072 Uiso 1 1 calc R . .
N10 N 0.7091(6) 0.0008(4) 0.6666(3) 0.0643(15) Uani 1 1 d . . .
C5 C 1.0210(6) -0.2175(5) 0.1721(4) 0.0396(14) Uani 1 1 d . . .
C4 C 0.9688(6) -0.1084(5) 0.1879(4) 0.0394(14) Uani 1 1 d . . .
C2 C 1.0067(5) -0.0471(4) 0.0378(3) 0.0278(12) Uani 1 1 d . . .
C7 C 0.8143(6) 0.1076(4) 0.3439(4) 0.0386(14) Uani 1 1 d . . .
C6 C 0.9326(6) 0.2327(5) -0.0845(4) 0.0402(15) Uani 1 1 d . . .
N9 N 0.8268(5) 0.3131(4) 0.5476(3) 0.0577(14) Uani 1 1 d . . .
C8 C 0.7647(6) 0.4141(5) 0.0761(4) 0.0395(14) Uani 1 1 d . . .
C1O C 0.7375(6) 0.0269(4) 0.5927(4) 0.0439(14) Uani 1 1 d . . .
C9 C 0.8145(6) 0.2197(5) 0.5161(4) 0.0416(14) Uani 1 1 d . . .
O4 O 0.9291(9) 0.5411(6) 0.6726(4) 0.191(4) Uani 1 1 d . . .
N5 N 0.6611(4) 0.0908(4) 0.0541(3) 0.0498(12) Uani 1 1 d . . .
H5A H 0.6491 0.0915 -0.0131 0.075 Uiso 1 1 calc R . .
H5B H 0.5915 0.1364 0.0701 0.075 Uiso 1 1 calc R . .
H5C H 0.6505 0.0183 0.0746 0.075 Uiso 1 1 calc R . .
H5 H 1.033(4) -0.272(3) 0.221(3) 0.015(12) Uiso 1 1 d . . .
H4 H 0.938(5) -0.090(4) 0.243(3) 0.022(13) Uiso 1 1 d . . .
H6 H 0.900(5) 0.299(4) -0.074(3) 0.021(14) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Ni1 N6 97.13(16) . . ?
N7 Ni1 N5 90.99(16) . . ?
N6 Ni1 N5 90.36(18) . . ?
N7 Ni1 N4 87.96(16) . . ?
N6 Ni1 N4 90.86(17) . . ?
N5 Ni1 N4 178.48(16) . . ?
N7 Ni1 N3 93.43(15) . . ?
N6 Ni1 N3 169.39(15) . . ?
N5 Ni1 N3 88.40(16) . . ?
N4 Ni1 N3 90.57(16) . . ?
N7 Ni1 N1 170.47(16) . . ?
N6 Ni1 N1 92.22(15) . . ?
N5 Ni1 N1 90.76(15) . . ?
N4 Ni1 N1 90.09(15) . . ?
N3 Ni1 N1 77.26(14) . . ?
C7 Ni2 C9 91.3(2) . . ?
C7 Ni2 C8 90.5(2) . 2_645 ?
C9 Ni2 C8 177.2(2) . 2_645 ?
C7 Ni2 C1O 178.2(2) . . ?
C9 Ni2 C1O 88.8(2) . . ?
C8 Ni2 C1O 89.3(2) 2_645 . ?
C4 N3 C2 115.2(4) . . ?
C4 N3 Ni1 130.1(3) . . ?
C2 N3 Ni1 114.7(3) . . ?
C2 N1 C6 115.6(4) 3_755 . ?
C2 N1 Ni1 114.8(3) 3_755 . ?
C6 N1 Ni1 129.6(4) . . ?
C7 N7 Ni1 174.1(4) . . ?
C8 N6 Ni1 169.4(4) . . ?
C6 C5 C4 116.4(5) 3_755 . ?
N3 C4 C5 122.9(5) . . ?
N1 C2 N3 126.8(4) 3_755 . ?
N1 C2 C2 117.2(5) 3_755 3_755 ?
N3 C2 C2 116.0(5) . 3_755 ?
N7 C7 Ni2 177.7(5) . . ?
N1 C6 C5 123.0(5) . 3_755 ?
N6 C8 Ni2 176.4(5) . 2_655 ?
N10 C1O Ni2 178.3(5) . . ?
N9 C9 Ni2 175.1(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N7 2.046(4) . ?
Ni1 N6 2.056(4) . ?
Ni1 N5 2.065(4) . ?
Ni1 N4 2.086(4) . ?
Ni1 N3 2.136(4) . ?
Ni1 N1 2.140(4) . ?
Ni2 C7 1.862(5) . ?
Ni2 C9 1.864(6) . ?
Ni2 C8 1.867(6) 2_645 ?
Ni2 C1O 1.870(5) . ?
N3 C4 1.331(6) . ?
N3 C2 1.347(5) . ?
N1 C2 1.324(5) 3_755 ?
N1 C6 1.333(6) . ?
N7 C7 1.148(5) . ?
N6 C8 1.145(6) . ?
N10 C1O 1.137(6) . ?
C5 C6 1.370(7) 3_755 ?
C5 C4 1.375(7) . ?
C2 N1 1.324(5) 3_755 ?
C2 C2 1.474(8) 3_755 ?
C6 C5 1.370(7) 3_755 ?
N9 C9 1.148(6) . ?
C8 Ni2 1.867(6) 2_655 ?
