A 3-Fold-Symmetric Ligand Based on 2-Hydroxypyridine: Regulation of Ligand Binding by Hydrogen Bonding.
Moore, Cameron M.; Quist, David A.; Kampf, Jeff W.; Szymczak, Nathaniel K.; Inorganic chemistry 53 (2014) 3278–; doi:10.1021/ic5003594

data_4337844
_publ_section_title
;
 A 3-Fold-Symmetric Ligand Based on 2-Hydroxypyridine: Regulation of
 Ligand Binding by Hydrogen Bonding.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3278
_journal_paper_doi               10.1021/ic5003594
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C18 H18 Cl Cu N4 O3, F6 P'
_chemical_formula_sum            'C18 H18 Cl Cu F6 N4 O3 P'
_chemical_formula_weight         582.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.677(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9813(3)
_cell_length_b                   9.9195(2)
_cell_length_c                   27.990(2)
_cell_measurement_reflns_used    70266
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      2.80
_cell_volume                     4428.0(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            118024
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    3.941
_exptl_absorpt_correction_T_max  0.6492
_exptl_absorpt_correction_T_min  0.5062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         8006
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0791
_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^)+(0.1266P)^2^+16.8489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                7324
_reflns_number_total             8006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5003594_si_004.cif
_cod_data_source_block           cm519b
_cod_depositor_comments
'Adding full bibliography for 4337842--4337844.cif.'
_cod_original_cell_volume        4428.1(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4337844