pH-Dependent structural diversity of a 2-pyridinemethanol Cu complex and its relatively strong magnetic exchange coupling via hydrogen bonding.
Hamaguchi, Tomohiko; Nagata, Tomoko; Hayami, Shinya; Kawata, Satoshi; Ando, Isao; Dalton transactions (Cambridge, England : 2003)  (2017) –; doi:10.1039/c7dt00718c

data_7043791
_publ_section_title
;
 pH-Dependent structural diversity of a 2-pyridinemethanol Cu complex and
 its relatively strong magnetic exchange coupling via hydrogen bonding.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00718c
_journal_year                    2017
_chemical_formula_sum            'C12 H13 Cu F6 N2 O2 P'
_chemical_formula_weight         425.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7142(2)
_cell_length_b                   19.3795(4)
_cell_length_c                   8.7366(2)
_cell_measurement_reflns_used    11212
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.14
_cell_volume                     1475.41(6)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 2002)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 2002)'
_computing_data_reduction        '<i>RAPID-AUTO</i> (Rigaku, 2002)'
_computing_molecular_graphics
;
Yadokari-XG (Wakita, Nemoto et al., 2009) and ORTEP-3
 for Windows (Farrugia ,1997))
;
_computing_publication_material
;
Yadokari-XG (Wakita, Nemoto et al., 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         3.140
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       pillar
_exptl_crystal_F_000             852
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water and acetonitrile'
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0480P)^2^+0.4176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1546
_reflns_number_total             1689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00718c2.cif
_cod_data_source_block           Cu150k_a
_cod_database_code               7043791
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.527
_shelx_estimated_absorpt_t_max   0.742
_shelx_res_checksum              65794