#------------------------------------------------------------------------------
#$Date: 2018-09-03 19:38:49 +0300 (Mon, 03 Sep 2018) $
#$Revision: 210357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/91/7009163.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_7009163
loop_
_publ_author_name
'Dong, Yu-Bin'
'Smith, Mark D.'
'Layland, Ralph C.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 Novel hydrogen-bonded two- and three-dimensional networks generated
 from the reaction of metal nitrate hydrates (M = Cd, Co)
 with the bidentate linear ligand 4,4'-bipyridine
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              775
_journal_paper_doi               10.1039/a909014b
_journal_year                    2000
_chemical_formula_moiety         'C50 H48 Cd2 F12 N12 O10 P2'
_chemical_formula_sum            'C50 H48 Cd2 F12 N12 O10 P2'
_chemical_formula_weight         1491.76
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.61(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.669(3)
_cell_length_b                   23.430(5)
_cell_length_c                   7.533(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      10.6
_cell_measurement_theta_min      9.89
_cell_volume                     3530.1(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.01414
_diffrn_orient_matrix_UB_12      -0.01444
_diffrn_orient_matrix_UB_13      -0.10903
_diffrn_orient_matrix_UB_21      0.04766
_diffrn_orient_matrix_UB_22      0.00676
_diffrn_orient_matrix_UB_23      0.06464
_diffrn_orient_matrix_UB_31      0.00305
_diffrn_orient_matrix_UB_32      -0.03958
_diffrn_orient_matrix_UB_33      0.05121
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02177
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2183
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         21.53
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        -0.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   'DIFABS; Walker & Stuart, 1983'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'monoclinic block'
_exptl_crystal_F_000             1492.00
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.47
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.437
_refine_ls_goodness_of_fit_ref   2.437
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     219
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00090|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0822
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                1774
_reflns_number_total             2113
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            a909014b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]' 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) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2018-09-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         745.88
_cod_original_formula_moiety         'C25 H24 Cd F6 N6 O5 P '
_cod_original_formula_units_Z            4
_cod_original_cell_volume        3530(1)
_cod_original_sg_symbol_H-M      'C 2/m      '
_cod_original_formula_sum        'C25 H24 Cd F6 N6 O5 P '
_cod_database_code               7009163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cd 0.76512(3) 0.0000 -0.1692(1) 0.0432(3) 1 ST Uani d ?
P(1) 0.5000 0.1586(7) -0.5000 0.257(6) 1 ST Uani d ?
F(1) 0.5509(7) 0.205(1) -0.509(4) 0.35(1) 1 . Uani d ?
F(2) 0.5523(6) 0.113(1) -0.500(2) 0.32(1) 1 . Uani d ?
F(3) 0.5267(9) 0.162(1) -0.286(2) 0.34(1) 1 . Uani d ?
O(1) 0.8726(4) 0.0000 0.054(1) 0.075(3) 1 ST Uani d ?
O(2) 0.8040(5) 0.0000 0.224(2) 0.094(4) 1 ST Uani d ?
O(3) 0.9086(5) 0.0000 0.344(1) 0.126(5) 1 ST Uani d ?
O(4) 0.8529(4) 0.0000 -0.321(1) 0.073(3) 1 ST Uani d ?
O(5) 0.7078(4) 0.0000 -0.477(1) 0.057(2) 1 ST Uani d ?
N(1) 0.8624(5) 0.0000 0.209(1) 0.057(3) 1 ST Uani d ?
N(2) 0.6568(4) 0.0000 -0.113(1) 0.042(3) 1 ST Uani d ?
N(3) 0.7676(3) 0.0983(3) -0.1552(8) 0.056(2) 1 . Uani d ?
N(4) 0.7750(6) 0.3943(3) -0.353(1) 0.085(3) 1 . Uani d ?
C(1) 0.6511(5) 0.0000 0.053(2) 0.068(4) 1 ST Uani d ?
C(2) 0.5911(6) 0.0000 0.105(2) 0.066(4) 1 ST Uani d ?
C(3) 0.5334(5) 0.0000 -0.025(1) 0.044(3) 1 ST Uani d ?
C(4) 0.5379(8) 0.0000 -0.199(2) 0.132(8) 1 ST Uani d ?
C(5) 0.6000(6) 0.0000 -0.236(2) 0.126(7) 1 ST Uani d ?
C(6) 0.8255(5) 0.1276(4) -0.133(2) 0.083(3) 1 . Uani d ?
C(7) 0.8284(5) 0.1848(4) -0.160(2) 0.084(3) 1 . Uani d ?
C(8) 0.7709(4) 0.2173(4) -0.213(1) 0.056(3) 1 . Uani d ?
C(9) 0.7118(5) 0.1876(4) -0.230(1) 0.072(3) 1 . Uani d ?
C(10) 0.7130(4) 0.1300(4) -0.200(1) 0.068(3) 1 . Uani d ?
C(11) 0.7715(5) 0.2790(4) -0.256(1) 0.058(3) 1 . Uani d ?
C(12) 0.8301(6) 0.3076(4) -0.244(2) 0.100(4) 1 . Uani d ?
C(13) 0.8294(7) 0.3639(5) -0.297(2) 0.121(5) 1 . Uani d ?
C(14) 0.7175(6) 0.3669(5) -0.360(2) 0.084(4) 1 . Uani d ?
C(15) 0.7148(5) 0.3114(4) -0.314(1) 0.080(3) 1 . Uani d ?
H(1) 0.6928 0.0000 0.1501 0.101 1 S Uiso d ?
H(2) 0.5906 0.0000 0.2335 0.101 1 S Uiso d ?
H(3) 0.4975 0.0000 -0.2950 0.101 1 S Uiso d ?
H(4) 0.6011 0.0000 -0.3638 0.101 1 S Uiso d ?
H(5) 0.8667 0.1068 -0.0982 0.101 1 . Uiso c ?
H(6) 0.8708 0.2024 -0.1386 0.101 1 . Uiso c ?
H(7) 0.6703 0.2079 -0.2620 0.101 1 . Uiso c ?
H(8) 0.6715 0.1109 -0.2134 0.101 1 . Uiso c ?
H(9) 0.8725 0.2887 -0.1970 0.101 1 . Uiso c ?
H(10) 0.8710 0.3832 -0.2855 0.101 1 . Uiso c ?
H(11) 0.6763 0.3880 -0.3977 0.101 1 . Uiso c ?
H(12) 0.6716 0.2942 -0.3254 0.101 1 . Uiso c ?
H(13) 0.7191 -0.0334 -0.5331 0.101 1 . Uiso c ?
H(14) 0.8790 0.0331 -0.2862 0.101 1 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd 4 -1.005 1.202
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 24 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 20 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 100 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 96 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P P 4 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 24 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 3 -1
0 2 -1
-2 -4 0
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Cd O(4) 70.0(3) . . . yes
O(1) Cd O(5) 147.2(3) . . . yes
O(1) Cd N(2) 127.9(3) . . . yes
O(1) Cd N(3) 87.9(2) . . . yes
O(1) Cd N(3) 87.9(2) . . 2 yes
O(4) Cd O(5) 77.2(3) . . . yes
O(4) Cd N(2) 162.1(3) . . . yes
O(4) Cd N(3) 90.7(2) . . . yes
O(4) Cd N(3) 90.7(2) . . 2 yes
O(5) Cd N(2) 84.9(3) . . . yes
O(5) Cd N(3) 92.6(2) . . . yes
O(5) Cd N(3) 92.6(2) . . 2 yes
N(2) Cd N(3) 90.1(2) . . . yes
N(2) Cd N(3) 90.1(2) . . 2 yes
N(3) Cd N(3) 174.8(3) . . 2 yes
F(1) P(1) F(1) 90(2) . . 4_654 yes
F(1) P(1) F(2) 89.9(9) . . . yes
F(1) P(1) F(2) 178(1) . . 4_654 yes
F(1) P(1) F(3) 87(1) . . . yes
F(1) P(1) F(3) 89(1) . . 4_654 yes
F(1) P(1) F(2) 178(1) 4_654 . . yes
F(1) P(1) F(2) 89.9(9) 4_654 . 4_654 yes
F(1) P(1) F(3) 89(1) 4_654 . . yes
F(1) P(1) F(3) 87(1) 4_654 . 4_654 yes
F(2) P(1) F(2) 91(2) . . 4_654 yes
F(2) P(1) F(3) 88(1) . . . yes
F(2) P(1) F(3) 96(1) . . 4_654 yes
F(2) P(1) F(3) 96(1) 4_654 . . yes
F(2) P(1) F(3) 88(1) 4_654 . 4_654 yes
F(3) P(1) F(3) 174(2) . . 4_654 yes
Cd O(1) N(1) 108.0(7) . . . yes
Cd O(4) H(14) 108.5 . . . no
Cd O(4) H(14) 108.5 . . 2 no
H(14) O(4) H(14) 110.6 . . 2 no
Cd O(5) H(13) 109.0 . . . no
Cd O(5) H(13) 109.0 . . 2 no
H(13) O(5) H(13) 111.6 . . 2 no
O(1) N(1) O(2) 119(1) . . . yes
O(1) N(1) O(3) 121(1) . . . yes
O(2) N(1) O(3) 120(1) . . . yes
Cd N(2) C(1) 119.5(7) . . . yes
Cd N(2) C(5) 126.4(7) . . . yes
C(1) N(2) C(5) 114.1(9) . . . yes
Cd N(3) C(6) 121.3(6) . . . yes
Cd N(3) C(10) 122.8(6) . . . yes
C(6) N(3) C(10) 114.8(8) . . . yes
C(13) N(4) C(14) 115.7(9) . . . yes
N(2) C(1) C(2) 125(1) . . . yes
N(2) C(1) H(1) 116.5 . . . no
C(2) C(1) H(1) 118.2 . . . no
C(1) C(2) C(3) 119(1) . . . yes
C(1) C(2) H(2) 120.9 . . . no
C(3) C(2) H(2) 119.8 . . . no
C(2) C(3) C(3) 121(1) . . 3_655 yes
C(2) C(3) C(4) 117(1) . . . yes
C(3) C(3) C(4) 122(1) 3_655 . . yes
C(3) C(4) C(5) 120(1) . . . yes
C(3) C(4) H(3) 118.6 . . . no
C(5) C(4) H(3) 121.6 . . . no
N(2) C(5) C(4) 125(1) . . . yes
N(2) C(5) H(4) 117.8 . . . no
C(4) C(5) H(4) 117.3 . . . no
N(3) C(6) C(7) 123.6(9) . . . yes
N(3) C(6) H(5) 118.3 . . . no
C(7) C(6) H(5) 118.1 . . . no
C(6) C(7) C(8) 121.1(9) . . . yes
C(6) C(7) H(6) 118.6 . . . no
C(8) C(7) H(6) 120.2 . . . no
C(7) C(8) C(9) 115.2(8) . . . yes
C(7) C(8) C(11) 123.0(8) . . . yes
C(9) C(8) C(11) 121.8(8) . . . yes
C(8) C(9) C(10) 120.2(8) . . . yes
C(8) C(9) H(7) 119.2 . . . no
C(10) C(9) H(7) 120.6 . . . no
N(3) C(10) C(9) 125.1(8) . . . yes
N(3) C(10) H(8) 116.8 . . . no
C(9) C(10) H(8) 118.1 . . . no
C(8) C(11) C(12) 121.3(8) . . . yes
C(8) C(11) C(15) 123.8(9) . . . yes
C(12) C(11) C(15) 114.9(9) . . . yes
C(11) C(12) C(13) 120(1) . . . yes
C(11) C(12) H(9) 120.4 . . . no
C(13) C(12) H(9) 119.3 . . . no
N(4) C(13) C(12) 124(1) . . . yes
N(4) C(13) H(10) 116.8 . . . no
C(12) C(13) H(10) 119.0 . . . no
N(4) C(14) C(15) 123(1) . . . yes
N(4) C(14) H(11) 118.4 . . . no
C(15) C(14) H(11) 118.5 . . . no
C(11) C(15) C(14) 122(1) . . . yes
C(11) C(15) H(12) 119.6 . . . no
C(14) C(15) H(12) 118.6 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O(1) 2.425(9) . . yes
Cd O(4) 2.377(8) . . yes
Cd O(5) 2.321(8) . . yes
Cd N(2) 2.382(8) . . yes
Cd N(3) 2.306(7) . . yes
Cd N(3) 2.306(7) . 2 yes
P(1) F(1) 1.52(2) . . yes
P(1) F(1) 1.52(2) . 4_654 yes
P(1) F(2) 1.52(2) . . yes
P(1) F(2) 1.52(2) . 4_654 yes
P(1) F(3) 1.57(2) . . yes
P(1) F(3) 1.57(2) . 4_654 yes
O(1) N(1) 1.23(1) . . yes
O(2) N(1) 1.24(1) . . yes
O(3) N(1) 1.21(1) . . yes
O(4) H(14) 0.94 . . no
O(4) H(14) 0.94 . 2 no
O(5) H(13) 0.95 . . no
O(5) H(13) 0.95 . 2 no
N(2) C(1) 1.29(1) . . yes
N(2) C(5) 1.30(1) . . yes
N(3) C(6) 1.35(1) . . yes
N(3) C(10) 1.32(1) . . yes
N(4) C(13) 1.31(1) . . yes
N(4) C(14) 1.34(1) . . yes
C(1) C(2) 1.39(2) . . yes
C(1) H(1) 0.98 . . no
C(2) C(3) 1.34(2) . . yes
C(2) H(2) 0.97 . . no
C(3) C(3) 1.52(2) . 3_655 yes
C(3) C(4) 1.34(2) . . yes
C(4) C(5) 1.38(2) . . yes
C(4) H(3) 0.96 . . no
C(5) H(4) 0.97 . . no
C(6) C(7) 1.36(1) . . yes
C(6) H(5) 0.96 . . no
C(7) C(8) 1.38(1) . . yes
C(7) H(6) 0.94 . . no
C(8) C(9) 1.38(1) . . yes
C(8) C(11) 1.48(1) . . yes
C(9) C(10) 1.37(1) . . yes
C(9) H(7) 0.96 . . no
C(10) H(8) 0.95 . . no
C(11) C(12) 1.37(1) . . yes
C(11) C(15) 1.37(1) . . yes
C(12) C(13) 1.38(1) . . yes
C(12) H(9) 0.97 . . no
C(13) H(10) 0.96 . . no
C(14) C(15) 1.35(1) . . yes
C(14) H(11) 0.96 . . no
C(15) H(12) 0.96 . . no
