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_7115973
_publ_section_title
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 New magnetic frameworks of [(CuF2(H2O)2)x(pyz)]
;
_journal_name_full               Chem.Commun.
_journal_page_first              14504
_journal_paper_doi               10.1039/C4cc06696K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C4 Cu D8 F2 N2 O2'
_chemical_formula_sum            'C4 Cu D8 F2 N2 O2'
_chemical_formula_weight         225.71
_chemical_name_common            \e-[CuF2(H2O)2(pyz)]
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-17T14:16:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.80(3)
_cell_angle_beta                 105.24(4)
_cell_angle_gamma                92.078(13)
_cell_formula_units_Z            1
_cell_length_a                   4.9115(9)
_cell_length_b                   5.4216(9)
_cell_length_c                   6.187(4)
_cell_measurement_reflns_used    540
_cell_measurement_temperature    297.5(4)
_cell_measurement_theta_max      25.8970
_cell_measurement_theta_min      3.8090
_cell_volume                     156.07(11)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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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)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_pressure         3300000
_diffrn_ambient_temperature      297.5(4)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.285
_diffrn_measured_fraction_theta_max 0.257
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.285
_diffrn_reflns_Laue_measured_fraction_max 0.257
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            783
_diffrn_reflns_point_group_measured_fraction_full 0.285
_diffrn_reflns_point_group_measured_fraction_max 0.257
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.357
_diffrn_reflns_theta_min         3.828
_exptl_absorpt_coefficient_mu    3.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48475
_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    2.402
_exptl_crystal_description       plate
_exptl_crystal_F_000             218
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         182
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1114P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                171
_reflns_number_total             182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06696k2_new.cif
_cod_data_source_block           1epsilonstandardsetting
_cod_original_cell_volume        156.05(12)
_cod_database_code               7115973