#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180191 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/87/7108742.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_7108742
loop_
_publ_author_name
'Saul H. Lapidus'
'Jamie L. Manson'
'Hyunsoo Park'
'Alexander J. Clement'
'Saman Ghannadzadeh'
'Paul Goddard'
'Tom Lancaster'
'Johannes S. Moller'
'Stephen J. Blundell'
'Mark T. F. Telling'
'Jinhee Kang'
'Myung-Hwan Whangbo'
'John A. Schlueter'
_publ_section_title
;
 Antiferromagnetic ordering through a hydrogen-bonded network in the
 molecular solid CuF2(H2O)2(3-chloropyridine)
;
_journal_name_full               Chem.Commun.
_journal_page_first              499
_journal_paper_doi               10.1039/c2cc37444g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'Cu 2+, 2(F 1-), C5 H4 Cl N, 2(H2 O)'
_chemical_formula_sum            'C5 H8 Cl Cu F2 N O2'
_chemical_formula_weight         251.11
_chemical_name_common
'Copper(ii) difluoride dihydrate 3-chloropyridine'
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4782(3)
_cell_length_b                   6.81060(10)
_cell_length_c                   7.6385(2)
_cell_measurement_reflns_used    7530
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.554
_cell_measurement_theta_min      2.940
_cell_volume                     857.24(3)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'Diamond 3.1a (Crystal Impact, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '3-circle goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11200
_diffrn_reflns_theta_full        31.57
_diffrn_reflns_theta_max         31.57
_diffrn_reflns_theta_min         2.94
_diffrn_source_type              'Bruker APEX II'
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.0074(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1531
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+0.2658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                1468
_reflns_number_total             1531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37444g.txt
_cod_data_source_block           CuF2(H2O)2(3ClPy)200K
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7108742
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
Cu1 Cu 0.203442(10) 0.7500 0.41551(2) 0.01743(7) Uani 1 2 d S
F1 F 0.20291(5) 0.7500 0.66208(12) 0.02331(19) Uani 1 2 d S
F2 F 0.20921(5) 0.7500 0.16917(12) 0.02152(18) Uani 1 2 d S
O1 O 0.28548(6) 0.98177(13) 0.41632(10) 0.02427(17) Uani 1 1 d D
H1A H 0.2860(9) 1.047(2) 0.336(2) 0.029 Uiso 1 1 d D
H1B H 0.2868(9) 1.042(3) 0.494(2) 0.029 Uiso 1 1 d D
N1 N 0.07855(8) 0.7500 0.40977(15) 0.0197(2) Uani 1 2 d S
C2 C 0.03566(9) 0.7500 0.55992(19) 0.0210(3) Uani 1 2 d S
H2 H 0.0637 0.7500 0.6686 0.025 Uiso 1 2 calc SR
C3 C -0.04855(10) 0.7500 0.5591(2) 0.0238(3) Uani 1 2 d S
Cl1 Cl -0.10017(3) 0.7500 0.75681(6) 0.03559(11) Uani 1 2 d S
C4 C -0.09085(10) 0.7500 0.4036(2) 0.0306(3) Uani 1 2 d S
H4 H -0.1485 0.7500 0.4019 0.037 Uiso 1 2 calc SR
C5 C -0.04621(10) 0.7500 0.2493(2) 0.0330(4) Uani 1 2 d S
H5 H -0.0731 0.7500 0.1392 0.040 Uiso 1 2 calc SR
C6 C 0.03781(10) 0.7500 0.2570(2) 0.0261(3) Uani 1 2 d S
H6 H 0.0677 0.7500 0.1507 0.031 Uiso 1 2 calc SR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.01757(10) 0.02510(11) 0.00961(10) 0.000 0.00025(5) 0.000
F1 0.0254(4) 0.0336(5) 0.0109(4) 0.000 -0.0016(3) 0.000
F2 0.0262(4) 0.0280(4) 0.0104(4) 0.000 0.0013(3) 0.000
O1 0.0357(4) 0.0219(4) 0.0152(3) -0.0009(3) 0.0005(3) -0.0073(3)
N1 0.0185(5) 0.0248(6) 0.0157(5) 0.000 0.0001(4) 0.000
C2 0.0187(6) 0.0261(6) 0.0182(6) 0.000 0.0011(5) 0.000
C3 0.0193(6) 0.0255(7) 0.0267(7) 0.000 0.0049(5) 0.000
Cl1 0.0278(2) 0.0452(2) 0.0338(2) 0.000 0.01421(16) 0.000
C4 0.0182(6) 0.0382(9) 0.0354(9) 0.000 -0.0023(6) 0.000
C5 0.0226(7) 0.0497(10) 0.0268(8) 0.000 -0.0074(6) 0.000
C6 0.0218(6) 0.0383(8) 0.0181(6) 0.000 -0.0023(5) 0.000
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
F1 Cu1 F2 177.38(4) . .
F1 Cu1 N1 90.95(4) . .
F2 Cu1 N1 91.67(4) . .
F1 Cu1 O1 90.00(3) . 7_575
F2 Cu1 O1 88.29(3) . 7_575
N1 Cu1 O1 130.57(3) . 7_575
F1 Cu1 O1 90.00(3) . .
F2 Cu1 O1 88.29(3) . .
N1 Cu1 O1 130.57(3) . .
O1 Cu1 O1 98.84(5) 7_575 .
Cu1 O1 H1A 117.0(12) . .
Cu1 O1 H1B 117.0(13) . .
H1A O1 H1B 109(2) . .
C6 N1 C2 118.45(14) . .
C6 N1 Cu1 121.13(10) . .
C2 N1 Cu1 120.42(10) . .
N1 C2 C3 121.38(14) . .
N1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C4 C3 C2 120.66(15) . .
C4 C3 Cl1 120.20(13) . .
C2 C3 Cl1 119.13(13) . .
C3 C4 C5 117.63(15) . .
C3 C4 H4 121.2 . .
C5 C4 H4 121.2 . .
C6 C5 C4 119.51(15) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
N1 C6 C5 122.37(15) . .
N1 C6 H6 118.8 . .
C5 C6 H6 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 F1 1.8834(9) .
Cu1 F2 1.8841(9) .
Cu1 N1 2.0585(13) .
Cu1 O1 2.0783(9) 7_575
Cu1 O1 2.0783(9) .
O1 H1A 0.757(16) .
O1 H1B 0.720(16) .
N1 C6 1.3460(18) .
N1 C2 1.3472(18) .
C2 C3 1.388(2) .
C2 H2 0.9500 .
C3 C4 1.377(2) .
C3 Cl1 1.7332(16) .
C4 C5 1.390(2) .
C4 H4 0.9500 .
C5 C6 1.386(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
F1 Cu1 N1 C6 180.0 .
F2 Cu1 N1 C6 0.0 .
O1 Cu1 N1 C6 -89.18(4) 7_575
O1 Cu1 N1 C6 89.18(4) .
F1 Cu1 N1 C2 0.0 .
F2 Cu1 N1 C2 180.0 .
O1 Cu1 N1 C2 90.82(4) 7_575
O1 Cu1 N1 C2 -90.82(4) .
C6 N1 C2 C3 0.0 .
Cu1 N1 C2 C3 180.0 .
N1 C2 C3 C4 0.0 .
N1 C2 C3 Cl1 180.0 .
C2 C3 C4 C5 0.0 .
Cl1 C3 C4 C5 180.0 .
C3 C4 C5 C6 0.0 .
C2 N1 C6 C5 0.0 .
Cu1 N1 C6 C5 180.0 .
C4 C5 C6 N1 0.0 .
