Dual-host approach for liquidliquid extraction of potassium fluoride/chloride via formation of an integrated 1-D polymeric complex
I. Ravikumar; Subrata Saha; Pradyut Ghosh; Chem.Commun. 47 (2011) 4721–; doi:10.1039/c0cc03469j

data_7106237
_publ_section_title
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 Dual-host approach for liquid&#x0096;liquid extraction of potassium
 fluoride/chloride via formation of an integrated 1-D polymeric complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              4721
_journal_paper_doi               10.1039/c0cc03469j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C43 H51 Cl F15 N5 O3'
_chemical_formula_weight         1006.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                88.438(6)
_cell_angle_beta                 77.895(5)
_cell_angle_gamma                74.960(5)
_cell_formula_units_Z            2
_cell_length_a                   11.7018(18)
_cell_length_b                   14.141(2)
_cell_length_c                   15.737(3)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.54
_cell_measurement_theta_min      2.38
_cell_volume                     2457.9(7)
_computing_cell_refinement       'Bruker Smart Apex II'
_computing_data_collection       'Bruker Smart Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14575
_diffrn_reflns_theta_full        20.26
_diffrn_reflns_theta_max         20.26
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+3.4933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                3128
_reflns_number_total             4642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc03469j.txt
_cod_data_source_block           Complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2458.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106237