Discrimination of cis-trans isomers by dinuclear metal cryptates at physiological pH: selectivity for fumarate vs. maleate.
Xie, Gao-Yi; Jiang, Long; Lu, Tong-Bu; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14092–14099; doi:10.1039/c3dt51501j

data_7021903
_publ_section_title
;
 Discrimination of cis-trans isomers by dinuclear metal cryptates at
 physiological pH: selectivity for fumarate vs. maleate.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14092
_journal_page_last               14099
_journal_paper_doi               10.1039/c3dt51501j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C52 H64 Cu2 N8 O4, 2(Cl O4), 3(C2 H3 N), 0.5(H2O)'
_chemical_formula_sum            'C58 H74 Cl2 Cu2 N11 O12.5'
_chemical_formula_weight         1323.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.934(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3486(7)
_cell_length_b                   10.0477(2)
_cell_length_c                   32.7258(10)
_cell_measurement_reflns_used    5066
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.3613
_cell_measurement_theta_min      2.7393
_cell_volume                     5942.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19009
_diffrn_reflns_theta_full        65.46
_diffrn_reflns_theta_max         65.46
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  0.6300
_exptl_absorpt_correction_T_min  0.5340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         9711
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0749
_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^)+(0.0814P)^2^+13.3001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                6737
_reflns_number_total             9711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51501j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C58 H74 Cl2 Cu2 N11 O12.50'
_cod_database_code               7021903