Proton switching of polarity in metalloamphiphile crystals
Harrowfield, Jack M.; Koutsantonis, George A.; Nealon, Gareth L.; Skelton, Brian W.; Spackman, Mark A.; CrystEngComm 11 (2009) 249–253; doi:10.1039/b817145a

data_7200507
_publ_section_title
;
 Proton switching of polarity in metalloamphiphile crystals
;
_journal_coden_ASTM              CRECF4
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              249
_journal_page_last               253
_journal_paper_doi               10.1039/b817145a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C25 H55 N7 Zn, 2(Cl O4), 0.5(H2 O)'
_chemical_formula_sum            'C25 H55.5 Cl2 N7 O8.25 Zn'
_chemical_formula_weight         722.53
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-01-17T14:43:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.832(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4878(7)
_cell_length_b                   8.8523(5)
_cell_length_c                   49.230(3)
_cell_measurement_reflns_used    5148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.0715
_cell_measurement_theta_min      2.8559
_cell_volume                     6741.3(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_orient_matrix_UB_11      -0.0344221392
_diffrn_orient_matrix_UB_12      -0.0544919541
_diffrn_orient_matrix_UB_13      0.0271699356
_diffrn_orient_matrix_UB_21      0.0700926319
_diffrn_orient_matrix_UB_22      -0.1231590172
_diffrn_orient_matrix_UB_23      0.001959057
_diffrn_orient_matrix_UB_31      0.0617406996
_diffrn_orient_matrix_UB_32      0.1098159301
_diffrn_orient_matrix_UB_33      0.0154724154
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            34331
_diffrn_reflns_theta_full        67.67
_diffrn_reflns_theta_max         67.67
_diffrn_reflns_theta_min         5.08
_exptl_absorpt_coefficient_mu    2.94
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1009
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.331
_reflns_number_gt                3129
_reflns_number_total             6015
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            B817145A.txt
_cod_data_source_block           gk223
_cod_depositor_comments
;
 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_cell_volume        6741.4(6)
_cod_original_sg_symbol_Hall     -I_2ya
_cod_original_formula_sum        'C25 H55.50 Cl2 N7 O8.25 Zn'
_cod_database_code               7200507