Quantifying chloride binding and salt extraction with poly(methyl methacrylate) copolymers bearing aryl-triazoles as anion receptor side chains
Kevin P. McDonald; Bo Qiao; Eric B. Twum; Semin Lee; Patrick J. Gamache; Chun-Hsing Chen; Yi Yi; Amar H. Flood; Chem.Commun. 50 (2014) 13285–; doi:10.1039/C4cc03362K

data_7115843
_publ_section_title
;
 Quantifying chloride binding and salt extraction with poly(methyl
 methacrylate) copolymers bearing aryl-triazoles as anion receptor side
 chains
;
_journal_name_full               Chem.Commun.
_journal_page_first              13285
_journal_paper_doi               10.1039/C4cc03362K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C176 H240.00 Cl2 N34 O8'
_chemical_formula_sum            'C176 H240 Cl2 N34 O8'
_chemical_formula_weight         3030.99
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             14-03-03
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                79.546(3)
_cell_angle_beta                 81.047(4)
_cell_angle_gamma                77.042(3)
_cell_formula_units_Z            2
_cell_length_a                   20.868(4)
_cell_length_b                   22.184(4)
_cell_length_c                   22.207(5)
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    100
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     9781(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34411
_diffrn_reflns_theta_full        25.153
_diffrn_reflns_theta_max         25.153
_diffrn_reflns_theta_min         1.009
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1912
_refine_ls_number_reflns         34411
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.0323256
_refine_ls_shift/su_mean         0.0010971
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.13P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2423
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2423
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              26
_reflns_limit_k_min              -25
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                13009
_reflns_number_total             34411
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.18
_oxford_diffrn_Wilson_scale      660.62
_oxford_refine_ls_r_factor_ref   0.1685
_oxford_refine_ls_scale          0.045469(6)
_oxford_reflns_number_all        34411
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'mo_11001_0m in P-1'
_cod_data_source_file            c4cc03362k2.cif
_cod_data_source_block           11001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C176 H240.00 Cl2 N34 O8'
_cod_database_code               7115843
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT CL   (    1 ,X'S,U'S)  UNTIL N    (   32 ) 
CONT N    (   33 ,X'S,U[ISO]) UNTIL N (34) 
CONT C    (    1 ,X'S,U'S)  UNTIL C    (  160 ) 
CONT C    (  161 ,X'S,U[ISO])  UNTIL C    (  275 ) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
RIDE N   (   1,X'S) H   (  11,X'S) 
RIDE N   (   2,X'S) H   (  22,X'S) 
RIDE N   (   9,X'S) H   (  94,X'S) 
RIDE N   (  10,X'S) H   ( 104,X'S) 
RIDE N   (  17,X'S) H   ( 171,X'S) 
RIDE N   (  18,X'S) H   ( 182,X'S) 
RIDE N   (  25,X'S) H   ( 251,X'S) 
RIDE N   (  26,X'S) H   ( 264,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) H   ( 113,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) H   ( 563,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) H   ( 663,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) H   ( 673,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) H   ( 682,X'S) H   ( 683,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) H   ( 782,X'S) H   ( 783,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) H   ( 793,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) H   ( 803,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) H   ( 892,X'S) H   ( 893,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) H   ( 902,X'S) H   ( 903,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) H   ( 912,X'S) H   ( 913,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) H   ( 942,X'S) H   ( 943,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) H   ( 953,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) H   ( 962,X'S) H   ( 963,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) H   (1062,X'S) H   (1063,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) H   (1072,X'S) H   (1073,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) H   (1082,X'S) H   (1083,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) H   (1182,X'S) H   (1183,X'S) 
RIDE C   ( 119,X'S) H   (1191,X'S) H   (1192,X'S) H   (1193,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) H   (1203,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 129,X'S) H   (1291,X'S) H   (1292,X'S) H   (1293,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) H   (1303,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) H   (1313,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) H   (1343,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) H   (1353,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) H   (1363,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) H   (1462,X'S) H   (1463,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) H   (1472,X'S) H   (1473,X'S) 
RIDE C   ( 148,X'S) H   (1481,X'S) H   (1482,X'S) H   (1483,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) 
RIDE C   ( 152,X'S) H   (1521,X'S) 
RIDE C   ( 153,X'S) H   (1531,X'S) 
RIDE C   ( 155,X'S) H   (1551,X'S) 
RIDE C   ( 156,X'S) H   (1561,X'S) 
RIDE C   ( 158,X'S) H   (1581,X'S) H   (1582,X'S) H   (1583,X'S) 
RIDE C   ( 159,X'S) H   (1591,X'S) H   (1592,X'S) H   (1593,X'S) 
RIDE C   ( 160,X'S) H   (1601,X'S) H   (1602,X'S) H   (1603,X'S) 
RIDE C   ( 161,X'S) H   (1611,X'S) H   (1612,X'S) 
RIDE C   ( 162,X'S) H   (1621,X'S) H   (1622,X'S) H   (1623,X'S) 
RIDE C   ( 163,X'S) H   (1631,X'S) H   (1632,X'S) 
RIDE C   ( 164,X'S) H   (1641,X'S) H   (1642,X'S) H   (1643,X'S) 
RIDE C   ( 165,X'S) H   (1651,X'S) H   (1652,X'S) 
RIDE C   ( 166,X'S) H   (1661,X'S) H   (1662,X'S) H   (1663,X'S) 
RIDE C   ( 167,X'S) H   (1671,X'S) H   (1672,X'S) 
RIDE C   ( 168,X'S) H   (1681,X'S) H   (1682,X'S) H   (1683,X'S) 
RIDE C   ( 169,X'S) H   (1691,X'S) H   (1692,X'S) 
RIDE C   ( 170,X'S) H   (1704,X'S) H   (1705,X'S) H   (1706,X'S) 
CONT H   (1701,X'S) H   (1702,X'S) H   (1703,X'S) 
RIDE C   ( 171,X'S) H   (1711,X'S) H   (1712,X'S) 
RIDE C   ( 172,X'S) H   (1724,X'S) H   (1725,X'S) H   (1726,X'S) 
CONT H   (1721,X'S) H   (1722,X'S) H   (1723,X'S) 
RIDE C   ( 173,X'S) H   (1731,X'S) H   (1732,X'S) 
RIDE C   ( 174,X'S) H   (1741,X'S) H   (1742,X'S) H   (1743,X'S) 
RIDE C   ( 175,X'S) H   (1751,X'S) H   (1752,X'S) 
RIDE C   ( 176,X'S) H   (1764,X'S) H   (1765,X'S) H   (1766,X'S) 
CONT H   (1761,X'S) H   (1762,X'S) H   (1763,X'S) 
RIDE C   ( 269,X'S) H   (2691,X'S) H   (2692,X'S) 
RIDE C   ( 271,X'S) H   (2711,X'S) H   (2712,X'S) 
RIDE C   ( 273,X'S) H   (2731,X'S) H   (2732,X'S) 
RIDE C   ( 274,X'S) H   (2741,X'S) H   (2742,X'S) H   (2743,X'S) 
RIDE C   ( 275,X'S) H   (2751,X'S) H   (2752,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
RESTRAIN 0.0, 0.01 = C(80,U[12])-C(80, U[33]) 
RESTRAIN 0.0, 0.01 = C(80,U[23])-C(80, U[33]) 
RESTRAIN 0.0, 0.01 = C(90,U[13])-C(90, U[33]) 
RESTRAIN 0.0, 0.01 = C(136,U[13])-C(136, U[33]) 
RESTRAIN 0.0, 0.01 = C(136,U[22])-C(136, U[23]) 
RESTRAIN 0.0, 0.01 = C(135,U[11])-C(135, U[12]) 
RESTRAIN 0.0, 0.01 = C(134,U[11])-C(134, U[13]) 
U(IJ)'S  0.0, 0.005000 = C(77) TO C(80) 
SAME 0.008, 0.08 FOR 
CONT N(33) C(161) C(162) C(163) C(164) C(165) C(166) C(167) C(168) AND 
CONT N(33) C(165) C(166) C(167) C(168) C(161) C(162) C(163) C(164) AND 
CONT N(34) C(169) C(170) C(171) C(172) C(173) C(174) C(175) C(176) AND 
CONT N(34) C(173) C(174) C(175) C(176) C(169) C(170) C(171) C(172) AND 
CONT N(34) C(269) C(170) C(271) C(172) C(273) C(274) C(275) C(176) AND 
CONT N(34) C(273) C(274) C(275) C(176) C(269) C(170) C(271) C(172) 
U(IJ)'S  0.0, 0.007000 = C(142) TO C(143) 
U(IJ)'S  0.0, 0.007000 = C(139) TO C(144) 
U(IJ)'S  0.0, 0.008000 = C(55) TO C(56) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.540000 , 0.008000 = C(171) TO C(172) 
DISTANCE 1.540000 , 0.008000 = C(169) TO C(170) 
DISTANCE 1.540000 , 0.008000 = C(170) TO C(269) 
END                                                                             
;