A proton induced conformational change in metal complexes with potential hydrogen bonding triplet motifs
Atkinson, Ian M.; Bishop, Michael M.; Lindoy, Leonard F.; Mahadev, Srihari; Turner, Peter; Chemical Communications  (2002) 2818–; doi:10.1039/b206898b

data_7114407
_publ_section_title
;
 A proton induced conformational change in metal complexes with potential
 hydrogen bonding triplet motifs
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2818
_journal_paper_doi               10.1039/b206898b
_journal_year                    2002
_chemical_formula_sum            'C10 H20 Cu F6 N7 O4 P'
_chemical_formula_weight         510.84
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.855(3)
_cell_angle_beta                 104.966(3)
_cell_angle_gamma                90.591(3)
_cell_formula_units_Z            2
_cell_length_a                   12.334(2)
_cell_length_b                   12.456(2)
_cell_length_c                   6.8257(13)
_cell_measurement_reflns_used    864
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.843
_cell_measurement_theta_min      3.410
_cell_volume                     1007.1(3)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10273
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0.33
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   'numerical and empirical'
_exptl_absorpt_process_details
;
Gaussian (XPREP, Bruker 1995) and SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1271P)^2^+0.6670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                3869
_reflns_number_total             4577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206898b.txt
_cod_data_source_block           lfl26
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7114407