Extension of conjugation: probing anion binding strength and reporter mechanisms in (phenyl)cyclopentadienyl and indenyl receptors.
Tirfoin, Rémi; Abdalla, Joseph A. B.; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13049–13059; doi:10.1039/c5dt01955a

data_7035446
_publ_section_title
;
 Extension of conjugation: probing anion binding strength and reporter
 mechanisms in (phenyl)cyclopentadienyl and indenyl receptors.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13049
_journal_page_last               13059
_journal_paper_doi               10.1039/c5dt01955a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C50 H62 B1 Cl9 Fe1 K1 N1 O6'
_chemical_formula_sum            'C50 H62 B Cl9 Fe K N O6'
_chemical_formula_weight         1197.88
_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             2014-09-22
_audit_creation_method           CRYSTALS_ver_14.43
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                103.3893(4)
_cell_angle_beta                 90.8717(4)
_cell_angle_gamma                101.9001(4)
_cell_formula_units_Z            2
_cell_length_a                   11.55760(10)
_cell_length_b                   12.45330(10)
_cell_length_c                   20.8917(3)
_cell_measurement_reflns_used    11527
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2856.08(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72790
_diffrn_reflns_theta_full        26.101
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         5.096
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240.000
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9637
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         12945
_refine_ls_number_restraints     807
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0005836
_refine_ls_shift/su_mean         0.0000215
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 9.42 11.3 3.21 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0964
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0964
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                9711
_reflns_number_total             12945
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.17
_oxford_diffrn_Wilson_scale      6.06
_oxford_refine_ls_r_factor_ref   0.0757
_oxford_refine_ls_scale          0.3883(2)
_oxford_reflns_number_all        12945
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 031RTRT12
_cod_data_source_file            c5dt01955a2.cif
_cod_data_source_block           IIc-CN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035444--7035451.cif.
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C50 H62 B1 Cl9 Fe1 K1 N1 O6'
_cod_database_code               7035446
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 163,X'S) H   ( 162,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  21,X'S) H   ( 213,X'S) H   ( 212,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 223,X'S) H   ( 222,X'S) H   ( 221,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) 
RIDE C   (  30,X'S) H   ( 303,X'S) H   ( 302,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 333,X'S) H   ( 332,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  68,X'S) H   ( 682,X'S) H   ( 681,X'S) 
RIDE C   (  70,X'S) H   ( 702,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) H   ( 752,X'S) 
RIDE C   (  76,X'S) H   ( 762,X'S) H   ( 761,X'S) 
RIDE C   (  78,X'S) H   ( 782,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 852,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) H   ( 872,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) H   ( 882,X'S) 
RIDE C   (  89,X'S) H   ( 892,X'S) H   ( 891,X'S) 
RIDE C   (  91,X'S) H   ( 912,X'S) H   ( 911,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) H   ( 942,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) 
RIDE C   (  83,X'S) H   ( 832,X'S) H   ( 831,X'S) 
RIDE C   (  96,X'S) H   ( 962,X'S) H   ( 961,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
REM 
REM 18-CROWN-6 DISORDER 
REM 
SAME  O(61)  C(63)  C(94)  O(92)  C(91)  C(89)  O(86) AND 
CONT  O(86)  C(85)  C(96)  O(81)  C(80)  C(79)  O(74) AND 
CONT  O(74)  C(76)  C(73)  O(69)  C(68)  C(66)  O(61) AND 
CONT  O(61)  C(66)  C(68)  O(69)  C(73)  C(76)  O(74) AND 
CONT  O(74)  C(79)  C(80)  O(81)  C(96)  C(85)  O(86) AND 
CONT  O(86)  C(89)  C(91)  O(92)  C(94)  C(63)  O(61) AND 
CONT  O(62)  C(95)  C(93)  O(90)  C(88)  C(87)  O(84) AND 
CONT  O(84)  C(83)  C(82)  O(77)  C(78)  C(75)  O(72) AND 
CONT  O(72)  C(71)  C(70)  O(67)  C(65)  C(64)  O(62) AND 
CONT  O(62)  C(64)  C(65)  O(67)  C(70)  C(71)  O(72) AND 
CONT  O(72)  C(75)  C(78)  O(77)  C(82)  C(83)  O(84) AND 
CONT  O(84)  C(87)  C(88)  O(90)  C(93)  C(95)  O(62) 
SIMU 0.01 O(61)  C(63)  C(94)  O(92)  C(91)  C(89)  O(86) AND 
CONT  O(86)  C(85)  C(96)  O(81)  C(80)  C(79)  O(74) AND 
CONT  O(74)  C(76)  C(73)  O(69)  C(68)  C(66)  O(61) AND 
CONT  O(61)  C(66)  C(68)  O(69)  C(73)  C(76)  O(74) AND 
CONT  O(74)  C(79)  C(80)  O(81)  C(96)  C(85)  O(86) AND 
CONT  O(86)  C(89)  C(91)  O(92)  C(94)  C(63)  O(61) AND 
CONT  O(62)  C(95)  C(93)  O(90)  C(88)  C(87)  O(84) AND 
CONT  O(84)  C(83)  C(82)  O(77)  C(78)  C(75)  O(72) AND 
CONT  O(72)  C(71)  C(70)  O(67)  C(65)  C(64)  O(62) AND 
CONT  O(62)  C(64)  C(65)  O(67)  C(70)  C(71)  O(72) AND 
CONT  O(72)  C(75)  C(78)  O(77)  C(82)  C(83)  O(84) AND 
CONT  O(84)  C(87)  C(88)  O(90)  C(93)  C(95)  O(62) 
DELU 0.01 O(61)  C(63)  C(94)  O(92)  C(91)  C(89)  O(86) AND 
CONT  O(86)  C(85)  C(96)  O(81)  C(80)  C(79)  O(74) AND 
CONT  O(74)  C(76)  C(73)  O(69)  C(68)  C(66)  O(61) AND 
CONT  O(61)  C(66)  C(68)  O(69)  C(73)  C(76)  O(74) AND 
CONT  O(74)  C(79)  C(80)  O(81)  C(96)  C(85)  O(86) AND 
CONT  O(86)  C(89)  C(91)  O(92)  C(94)  C(63)  O(61) AND 
CONT  O(62)  C(95)  C(93)  O(90)  C(88)  C(87)  O(84) AND 
CONT  O(84)  C(83)  C(82)  O(77)  C(78)  C(75)  O(72) AND 
CONT  O(72)  C(71)  C(70)  O(67)  C(65)  C(64)  O(62) AND 
CONT  O(62)  C(64)  C(65)  O(67)  C(70)  C(71)  O(72) AND 
CONT  O(72)  C(75)  C(78)  O(77)  C(82)  C(83)  O(84) AND 
CONT  O(84)  C(87)  C(88)  O(90)  C(93)  C(95)  O(62) 
REM 
REM CDCL3 DISORDER 
REM 
SAME  C(42)  CL(46)  CL(43)  CL(40) AND 
CONT  C(42)  CL(43)  CL(40)  CL(46) AND 
CONT  C(42)  CL(40)  CL(46)  CL(43) AND 
CONT  C(42)  CL(41)  CL(45)  CL(44) AND 
CONT  C(42)  CL(45)  CL(44)  CL(41) AND 
CONT  C(42)  CL(44)  CL(41)  CL(45) AND 
CONT  C(49)  CL(47)  CL(52)  CL(51) AND 
CONT  C(49)  CL(52)  CL(51)  CL(47) AND 
CONT  C(49)  CL(51)  CL(47)  CL(52) AND 
CONT  C(49)  CL(50)  CL(48)  CL(53) AND 
CONT  C(49)  CL(48)  CL(53)  CL(50) AND 
CONT  C(49)  CL(53)  CL(50)  CL(48) AND 
CONT  C(56)  CL(55)  CL(58)  CL(60) AND 
CONT  C(56)  CL(58)  CL(60)  CL(55) AND 
CONT  C(56)  CL(60)  CL(55)  CL(58) AND 
CONT  C(56)  CL(55)  CL(58)  CL(60) AND 
CONT  C(56)  CL(54)  CL(57)  CL(59) AND 
CONT  C(56)  CL(57)  CL(59)  CL(54) AND 
CONT  C(56)  CL(59)  CL(54)  CL(57) 
DELU 0.01 C(42)  CL(46)  CL(43)  CL(40) AND 
CONT  C(42)  CL(43)  CL(40)  CL(46) AND 
CONT  C(42)  CL(40)  CL(46)  CL(43) AND 
CONT  C(42)  CL(41)  CL(45)  CL(44) AND 
CONT  C(42)  CL(45)  CL(44)  CL(41) AND 
CONT  C(42)  CL(44)  CL(41)  CL(45) AND 
CONT  C(49)  CL(47)  CL(52)  CL(51) AND 
CONT  C(49)  CL(52)  CL(51)  CL(47) AND 
CONT  C(49)  CL(51)  CL(47)  CL(52) AND 
CONT  C(49)  CL(50)  CL(48)  CL(53) AND 
CONT  C(49)  CL(48)  CL(53)  CL(50) AND 
CONT  C(49)  CL(53)  CL(50)  CL(48) AND 
CONT  C(56)  CL(55)  CL(58)  CL(60) AND 
CONT  C(56)  CL(58)  CL(60)  CL(55) AND 
CONT  C(56)  CL(60)  CL(55)  CL(58) AND 
CONT  C(56)  CL(55)  CL(58)  CL(60) AND 
CONT  C(56)  CL(54)  CL(57)  CL(59) AND 
CONT  C(56)  CL(57)  CL(59)  CL(54) AND 
CONT  C(56)  CL(59)  CL(54)  CL(57) 
END                                                                             
;