New magnetic frameworks of [(CuF2(H2O)2)x(pyz)]
A. Lanza; C. Fiolka; M. Fisch; N. Casati; M. Skoulatos; C. Ruegg; K. W. Kramer; Piero Macchi; Chem.Commun. 50 (2014) 14504–; doi:10.1039/C4cc06696K

data_7115974
_publ_section_title
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 New magnetic frameworks of [(CuF2(H2O)2)x(pyz)]
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_journal_name_full               Chem.Commun.
_journal_page_first              14504
_journal_paper_doi               10.1039/C4cc06696K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C2 Cu D6 F2 N O2'
_chemical_formula_weight         183.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-04-03T23:16:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.331(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.1341(4)
_cell_length_b                   7.55300(10)
_cell_length_c                   6.88100(10)
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.274
_cell_measurement_theta_min      2.853
_cell_volume                     1080.58(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_unetI/netI     0.026
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.738
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.2246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0119(5)
_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   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1747
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.2890P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                1307
_reflns_number_total             1747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06696k2_new.cif
_cod_data_source_block           2standardsetting
_cod_database_code               7115974