#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179822 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/18/7011853.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_7011853
loop_
_publ_author_name
'Jensen, Paul'
'Batten, Stuart R.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
_publ_section_title
;
 Syntheses, crystal structures, and magnetic properties of first row
 transition metal coordination polymers containing dicyanamide and
 4,4???-bipyridineElectronic supplementary information (ESI) available:
 atom numbering diagrams for compounds 1 (123 K and 294 K) and 7???11.
 See http://www.rsc.org/suppdata/dt/b2/b205007b/
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3712
_journal_paper_doi               10.1039/b205007b
_journal_year                    2002
_chemical_formula_moiety         Cu(dca)2(4,4'-bipy)(H2O)
_chemical_formula_sum            'C14 H10 Cu N8 O'
_chemical_formula_weight         369.84
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3887(4)
_cell_length_b                   11.9610(6)
_cell_length_c                   18.7679(10)
_cell_measurement_reflns_used    11369
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.24
_cell_volume                     1658.64(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett and Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       Phi-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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11369
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0458
_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)+(0.0592P)²+0.2925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                3130
_reflns_number_total             4235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205007b.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pna2(1)
_cod_database_code               7011853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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
Cu1 Cu 0.25939(5) 0.03927(3) 0.0000 0.02938(13) Uani 1 1 d . . .
N1 N 0.0737(5) -0.0684(3) 0.03484(18) 0.0381(7) Uani 1 1 d . . .
N2 N -0.2202(6) -0.1467(5) 0.0662(4) 0.094(2) Uani 1 1 d . . .
N3 N -0.5049(5) -0.0458(3) 0.05002(19) 0.0379(7) Uani 1 1 d . . .
N4 N 0.3799(5) 0.1687(3) -0.04583(18) 0.0381(7) Uani 1 1 d . . .
N5 N 0.4449(6) 0.3659(3) -0.0660(2) 0.0669(12) Uani 1 1 d . . .
N6 N 0.2517(6) 0.5038(5) -0.1262(3) 0.0685(14) Uani 1 1 d . . .
N7 N 0.2180(4) 0.1325(3) 0.09025(17) 0.0320(7) Uani 1 1 d . . .
N8 N 0.2211(4) 0.4517(2) 0.40798(17) 0.0304(7) Uani 1 1 d . . .
C1 C -0.0679(5) -0.1004(3) 0.0483(2) 0.0394(9) Uani 1 1 d . . .
C2 C -0.3689(6) -0.0882(3) 0.0559(2) 0.0389(9) Uani 1 1 d . . .
C3 C 0.4014(5) 0.2610(3) -0.0590(2) 0.0408(9) Uani 1 1 d . . .
C4 C 0.3374(7) 0.4349(4) -0.0997(3) 0.0534(11) Uani 1 1 d . . .
C5 C 0.2370(4) 0.0830(3) 0.1538(2) 0.0323(8) Uani 1 1 d . . .
H5 H 0.2550 0.0044 0.1553 0.039 Uiso 1 1 calc R . .
C6 C 0.2314(4) 0.1418(3) 0.2180(2) 0.0314(8) Uani 1 1 d . . .
H6 H 0.2478 0.1041 0.2621 0.038 Uiso 1 1 calc R . .
C7 C 0.2011(5) 0.2576(3) 0.21635(19) 0.0288(7) Uani 1 1 d . . .
C8 C 0.2033(5) 0.3248(3) 0.2835(2) 0.0303(8) Uani 1 1 d . . .
C9 C 0.1772(5) 0.2763(3) 0.3492(2) 0.0342(8) Uani 1 1 d . . .
H9 H 0.1520 0.1987 0.3527 0.041 Uiso 1 1 calc R . .
C10 C 0.1880(6) 0.3416(3) 0.4104(2) 0.0336(8) Uani 1 1 d . . .
H10 H 0.1714 0.3069 0.4554 0.040 Uiso 1 1 calc R . .
C11 C 0.2448(5) 0.4993(4) 0.3450(2) 0.0403(10) Uani 1 1 d . . .
H11 H 0.2672 0.5774 0.3428 0.048 Uiso 1 1 calc R . .
C12 C 0.2377(5) 0.4384(4) 0.2819(2) 0.0382(10) Uani 1 1 d . . .
H12 H 0.2567 0.4749 0.2376 0.046 Uiso 1 1 calc R . .
C13 C 0.1751(5) 0.3071(3) 0.1502(2) 0.0329(8) Uani 1 1 d . . .
H13 H 0.1521 0.3851 0.1470 0.039 Uiso 1 1 calc R . .
C14 C 0.1825(5) 0.2433(3) 0.0892(2) 0.0322(8) Uani 1 1 d . . .
H14 H 0.1617 0.2786 0.0446 0.039 Uiso 1 1 calc R . .
O1 O 0.3854(5) -0.2093(3) 0.2390(2) 0.147(8) Uiso 0.26 1 d PR . .
O2 O 0.2596(5) -0.2109(3) 0.2007(2) 0.158(12) Uiso 0.26 1 d PR . .
O3 O 0.4571(5) -0.3070(3) 0.2539(2) 0.18(2) Uiso 0.14 1 d PR . .
O4 O 0.4937(5) -0.2391(3) 0.2248(2) 0.16(2) Uiso 0.11 1 d PR . .
O5 O 0.2874(5) -0.2837(3) 0.2319(2) 0.19(3) Uiso 0.11 1 d PR . .
O6 O 0.4089(5) -0.3277(3) 0.2292(2) 0.17(2) Uiso 0.12 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
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'
O O 0.0106 0.0060 '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
N4 Cu1 N1 163.09(14) . . ?
N4 Cu1 N8 90.10(13) . 4_544 ?
N1 Cu1 N8 89.70(13) . 4_544 ?
N4 Cu1 N7 90.03(13) . . ?
N1 Cu1 N7 88.73(13) . . ?
N8 Cu1 N7 175.05(13) 4_544 . ?
N4 Cu1 N3 100.88(13) . 1_655 ?
N1 Cu1 N3 96.01(13) . 1_655 ?
N8 Cu1 N3 93.87(12) 4_544 1_655 ?
N7 Cu1 N3 90.97(13) . 1_655 ?
C1 N1 Cu1 156.9(3) . . ?
C1 N2 C2 117.3(5) . . ?
C2 N3 Cu1 160.4(3) . 1_455 ?
C3 N4 Cu1 155.7(3) . . ?
C3 N5 C4 120.4(4) . . ?
C5 N7 C14 117.8(3) . . ?
C5 N7 Cu1 118.7(3) . . ?
C14 N7 Cu1 123.4(3) . . ?
C11 N8 C10 118.4(3) . . ?
C11 N8 Cu1 122.0(3) . 4 ?
C10 N8 Cu1 119.5(3) . 4 ?
N1 C1 N2 173.7(5) . . ?
N3 C2 N2 173.6(5) . . ?
N4 C3 N5 170.9(5) . . ?
N6 C4 N5 173.4(6) . . ?
N7 C5 C6 122.9(4) . . ?
C5 C6 C7 118.9(4) . . ?
C13 C7 C6 117.5(3) . . ?
C13 C7 C8 121.7(3) . . ?
C6 C7 C8 120.7(3) . . ?
C9 C8 C12 117.3(3) . . ?
C9 C8 C7 121.8(3) . . ?
C12 C8 C7 120.8(4) . . ?
C8 C9 C10 119.7(3) . . ?
N8 C10 C9 122.3(3) . . ?
N8 C11 C12 122.0(4) . . ?
C8 C12 C11 120.2(4) . . ?
C14 C13 C7 120.1(3) . . ?
N7 C14 C13 122.6(3) . . ?
O4 O1 O5 102.3 . . ?
O4 O1 O2 120.4 . . ?
O5 O1 O2 54.6 . . ?
O4 O1 O3 50.4 . . ?
O5 O1 O3 65.9 . . ?
O2 O1 O3 115.7 . . ?
O4 O1 O6 58.3 . . ?
O5 O1 O6 45.7 . . ?
O2 O1 O6 90.1 . . ?
O3 O1 O6 26.2 . . ?
O5 O2 O1 61.8 . . ?
O5 O2 O4 62.0 . . ?
O1 O2 O4 25.7 . . ?
O6 O3 O4 94.0 . . ?
O6 O3 O1 88.0 . . ?
O4 O3 O1 44.0 . . ?
O6 O3 O5 48.3 . . ?
O4 O3 O5 85.3 . . ?
O1 O3 O5 51.4 . . ?
O1 O4 O3 85.6 . . ?
O1 O4 O6 82.6 . . ?
O3 O4 O6 30.9 . . ?
O1 O4 O5 44.2 . . ?
O3 O4 O5 56.1 . . ?
O6 O4 O5 40.0 . . ?
O1 O4 O2 33.8 . . ?
O3 O4 O2 91.7 . . ?
O6 O4 O2 72.1 . . ?
O5 O4 O2 35.6 . . ?
O6 O5 O2 123.4 . . ?
O6 O5 O1 81.6 . . ?
O2 O5 O1 63.6 . . ?
O6 O5 O3 27.1 . . ?
O2 O5 O3 120.9 . . ?
O1 O5 O3 62.7 . . ?
O6 O5 O4 49.6 . . ?
O2 O5 O4 82.4 . . ?
O1 O5 O4 33.5 . . ?
O3 O5 O4 38.6 . . ?
O3 O6 O5 104.6 . . ?
O3 O6 O4 55.1 . . ?
O5 O6 O4 90.4 . . ?
O3 O6 O1 65.8 . . ?
O5 O6 O1 52.6 . . ?
O4 O6 O1 39.1 . . ?
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
Cu1 N4 1.983(3) . ?
Cu1 N1 1.992(4) . ?
Cu1 N8 2.025(3) 4_544 ?
Cu1 N7 2.051(3) . ?
Cu1 N3 2.225(4) 1_655 ?
N1 C1 1.143(5) . ?
N2 C1 1.299(6) . ?
N2 C2 1.317(7) . ?
N3 C2 1.130(5) . ?
N3 Cu1 2.225(4) 1_455 ?
N4 C3 1.143(5) . ?
N5 C3 1.301(5) . ?
N5 C4 1.309(6) . ?
N6 C4 1.152(7) . ?
N7 C5 1.339(5) . ?
N7 C14 1.352(5) . ?
N8 C11 1.324(6) . ?
N8 C10 1.341(5) . ?
N8 Cu1 2.025(3) 4 ?
C5 C6 1.397(5) . ?
C6 C7 1.403(5) . ?
C7 C13 1.388(5) . ?
C7 C8 1.494(5) . ?
C8 C9 1.376(5) . ?
C8 C12 1.382(6) . ?
C9 C10 1.391(5) . ?
C11 C12 1.391(6) . ?
C13 C14 1.376(5) . ?
O1 O4 0.9154 . ?
O1 O5 1.1555 . ?
O1 O2 1.1752 . ?
O1 O3 1.3132 . ?
O1 O6 1.4389 . ?
O2 O5 1.0688 . ?
O2 O4 1.8192 . ?
O3 O6 0.6346 . ?
O3 O4 1.0149 . ?
O3 O5 1.3495 . ?
O4 O6 1.2341 . ?
O4 O5 1.6203 . ?
O5 O6 1.0417 . ?
