Novel crown-ether-methylenediphosphonotetrathioate hybrids as Zn(ii) chelators.
Meltzer, Diana; Gottlieb, Hugo E.; Amir, Aviran; Shimon, Linda J. W.; Fischer, Bilha; Dalton transactions (Cambridge, England : 2003) 44 (2015) 21073–21080; doi:10.1039/c5dt03935e

data_7037550
_publ_section_title
;
 Novel crown-ether-methylenediphosphonotetrathioate hybrids as Zn(ii)
 chelators.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              21073
_journal_page_last               21080
_journal_paper_doi               10.1039/c5dt03935e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C14 H28 Na O8 P4 S8 Zn, C6 H16 N, 2(H2 O)'
_chemical_formula_sum            'C20 H48 N Na O10 P4 S8 Zn'
_chemical_formula_weight         931.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-30 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.939(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.227(3)
_cell_length_b                   19.931(6)
_cell_length_c                   19.854(7)
_cell_measurement_reflns_used    43806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.14
_cell_volume                     4045(2)
_computing_cell_refinement       d*trek
_computing_data_collection       d*trek
_computing_data_reduction        d*trek
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xlab Pro'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_laue_measured_fraction_full 0.988
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43806
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         3.143
_diffrn_source                   MX003
_exptl_absorpt_coefficient_mu    6.701
_exptl_absorpt_correction_T_max  0.7305
_exptl_absorpt_correction_T_min  0.4331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   d*trek
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.588
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      2.336
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+20.9773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6859
_reflns_number_total             7316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03935e2.cif
_cod_data_source_block           dm32r
_cod_database_code               7037550
_shelx_estimated_absorpt_t_min   0.433
_shelx_estimated_absorpt_t_max   0.731
_shelxl_version_number           2013-4
_shelx_res_checksum              55482