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_7035445
_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         'C49 H62 B1 Fe1 K1 N2 O6'
_chemical_formula_sum            'C49 H62 B Fe K N2 O6'
_chemical_formula_weight         880.80
_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             13-06-30
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                60.8147(7)
_cell_angle_beta                 72.4211(7)
_cell_angle_gamma                69.3532(9)
_cell_formula_units_Z            2
_cell_length_a                   13.0828(2)
_cell_length_b                   14.7366(2)
_cell_length_c                   14.9552(3)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2325.53(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.990
_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  0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            111266
_diffrn_reflns_theta_full        25.836
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         5.166
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936.001
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9555
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10571
_refine_ls_number_restraints     626
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.0236408
_refine_ls_shift/su_mean         0.0022012
_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: 
 18.3 25.9 12.3 2.99 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1215
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1215
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7650
_reflns_number_total             10571
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.31
_oxford_diffrn_Wilson_scale      5.71
_oxford_refine_ls_r_factor_ref   0.0755
_oxford_refine_ls_scale          0.4214(4)
_oxford_reflns_number_all        10571
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title '018rtrt13 in P-1'
_cod_data_source_file            c5dt01955a2.cif
_cod_data_source_block           IIb-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_H-M      'P -1 '
_cod_original_formula_sum        'C49 H62 B1 Fe1 K1 N2 O6'
_cod_database_code               7035445
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
SAME  O(100)  C(101)  C(102)  O(103) AND 
CONT  O(103)  C(102)  C(101)  O(100) AND 
CONT  O(150)  C(151)  C(152)  O(153) AND 
CONT  O(153)  C(152)  C(151)  O(150) 
SIMU 0.01 O(100)  C(101)  C(102)  O(103) AND 
CONT  O(103)  C(102)  C(101)  O(100) AND 
CONT  O(150)  C(151)  C(152)  O(153) AND 
CONT  O(153)  C(152)  C(151)  O(150) 
DELU 0.01 O(100)  C(101)  C(102)  O(103) AND 
CONT  O(103)  C(102)  C(101)  O(100) AND 
CONT  O(150)  C(151)  C(152)  O(153) AND 
CONT  O(153)  C(152)  C(151)  O(150) 
SAME  O(103)  C(104)  C(105)  O(106) AND 
CONT  O(106)  C(105)  C(104)  O(103) AND 
CONT  O(153)  C(154)  C(155)  O(156) AND 
CONT  O(156)  C(155)  C(154)  O(153) 
DELU 0.01 O(103)  C(104)  C(105)  O(106) AND 
CONT  O(106)  C(105)  C(104)  O(103) AND 
CONT  O(153)  C(154)  C(155)  O(156) AND 
CONT  O(156)  C(155)  C(154)  O(153) 
SIMU 0.01 O(103)  C(104)  C(105)  O(106) AND 
CONT  O(106)  C(105)  C(104)  O(103) AND 
CONT  O(153)  C(154)  C(155)  O(156) AND 
CONT  O(156)  C(155)  C(154)  O(153) 
SAME  O(106)  C(107)  C(108)  O(109) AND 
CONT  O(109)  C(108)  C(107)  O(106) AND 
CONT  O(156)  C(157)  C(158)  O(159) AND 
CONT  O(159)  C(158)  C(157)  O(156) 
DELU 0.01 O(106)  C(107)  C(108)  O(109) AND 
CONT  O(109)  C(108)  C(107)  O(106) AND 
CONT  O(156)  C(157)  C(158)  O(159) AND 
CONT  O(159)  C(158)  C(157)  O(156) 
SIMU 0.01 O(106)  C(107)  C(108)  O(109) AND 
CONT  O(109)  C(108)  C(107)  O(106) AND 
CONT  O(156)  C(157)  C(158)  O(159) AND 
CONT  O(159)  C(158)  C(157)  O(156) 
SAME  O(109)  C(110)  C(111)  O(112) AND 
CONT  O(112)  C(111)  C(110)  O(109) AND 
CONT  O(159)  C(160)  C(161)  O(162) AND 
CONT  O(162)  C(161)  C(160)  O(159) 
SIMU 0.01 O(109)  C(110)  C(111)  O(112) AND 
CONT  O(112)  C(111)  C(110)  O(109) AND 
CONT  O(159)  C(160)  C(161)  O(162) AND 
CONT  O(162)  C(161)  C(160)  O(159) 
DELU 0.01 O(109)  C(110)  C(111)  O(112) AND 
CONT  O(112)  C(111)  C(110)  O(109) AND 
CONT  O(159)  C(160)  C(161)  O(162) AND 
CONT  O(162)  C(161)  C(160)  O(159) 
SAME  O(112)  C(113)  C(114)  O(115) AND 
CONT  O(115)  C(114)  C(113)  O(112) AND 
CONT  O(162)  C(163)  C(164)  O(165) AND 
CONT  O(165)  C(164)  C(163)  O(162) 
SIMU 0.01 O(112)  C(113)  C(114)  O(115) AND 
CONT  O(115)  C(114)  C(113)  O(112) AND 
CONT  O(162)  C(163)  C(164)  O(165) AND 
CONT  O(165)  C(164)  C(163)  O(162) 
DELU 0.01 O(112)  C(113)  C(114)  O(115) AND 
CONT  O(115)  C(114)  C(113)  O(112) AND 
CONT  O(162)  C(163)  C(164)  O(165) AND 
CONT  O(165)  C(164)  C(163)  O(162) 
SAME  O(115)  C(116)  C(117)  O(100) AND 
CONT  O(100)  C(117)  C(116)  O(115) AND 
CONT  O(165)  C(166)  C(167)  O(150) AND 
CONT  O(150)  C(167)  C(166)  O(165) 
SIMU 0.01 O(115)  C(116)  C(117)  O(100) AND 
CONT  O(100)  C(117)  C(116)  O(115) AND 
CONT  O(165)  C(166)  C(167)  O(150) AND 
CONT  O(150)  C(167)  C(166)  O(165) 
DELU 0.01 O(115)  C(116)  C(117)  O(100) AND 
CONT  O(100)  C(117)  C(116)  O(115) AND 
CONT  O(165)  C(166)  C(167)  O(150) AND 
CONT  O(150)  C(167)  C(166)  O(165) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.460000 , 0.050000 = C(60) TO C(59) 
DISTANCE 1.160000 , 0.050000 = N(58) TO C(59) 
END                                                                             
;