#------------------------------------------------------------------------------
#$Date: 2017-04-04 06:13:07 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345599.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4345599
loop_
_publ_author_name
'Liu, Jingjuan'
'Ji, Guanfeng'
'Xiao, Jiannan'
'Liu, Zhiliang'
_publ_section_title
;
 Ultrastable 1D Europium Complex for Simultaneous and Quantitative Sensing
 of Cr(III) and Cr(VI) Ions in Aqueous Solution with High Selectivity and
 Sensitivity.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4197
_journal_page_last               4205
_journal_paper_doi               10.1021/acs.inorgchem.7b00157
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C115 H87 Eu2 N14 O16 Zn0'
_chemical_formula_weight         2224.90
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                84.944(2)
_cell_angle_beta                 82.224(2)
_cell_angle_gamma                79.868(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2777(5)
_cell_length_b                   20.7747(12)
_cell_length_c                   24.3635(14)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    271(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.04
_cell_volume                     5062.7(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      271(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            249897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         2.795
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.303
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       block
_exptl_crystal_F_000             2258
_platon_squeeze_details
;
;
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1326
_refine_ls_number_reflns         25204
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+5.7914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21500
_reflns_number_total             25204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00157_si_002.cif
_cod_data_source_block           1
_cod_database_code               4345599
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
