Antiferromagnetic ordering through a hydrogen-bonded network in the molecular solid CuF2(H2O)2(3-chloropyridine)
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; Chem.Commun. 49 (2013) 499–; doi:10.1039/c2cc37444g

data_7108743
_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                   16.5192(3)
_cell_length_b                   6.86930(10)
_cell_length_c                   7.62880(10)
_cell_measurement_reflns_used    8379
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.575
_cell_measurement_theta_min      2.466
_cell_volume                     865.68(2)
_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      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11273
_diffrn_reflns_theta_full        31.60
_diffrn_reflns_theta_max         31.60
_diffrn_reflns_theta_min         2.47
_diffrn_source_type              'Bruker APEX II'
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.050(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0292
_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/[\s^2^(Fo^2^)+(0.0407P)^2^+0.3963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                1487
_reflns_number_total             1560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37444g.txt
_cod_data_source_block           CuF2(H2O)2(3ClPy)RT
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7108743