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_7035447
_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_absolute_configuration unk
_chemical_formula_moiety         'C50 H69 B1 F1 Fe1 N1'
_chemical_formula_sum            'C50 H69 B F Fe N'
_chemical_formula_weight         769.76
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.32960(10)
_cell_length_b                   12.32960(10)
_cell_length_c                   24.7600(3)
_cell_measurement_reflns_used    6732
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     3259.71(5)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6661
_diffrn_reflns_theta_full        73.797
_diffrn_reflns_theta_max         76.080
_diffrn_reflns_theta_min         4.140
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0038260
_refine_ls_shift/su_mean         0.0001956
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.89P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0926
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0920
_reflns_limit_h_max              7
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -30
_reflns_number_gt                6450
_reflns_number_total             6661
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.07
_oxford_diffrn_Wilson_scale      0.04
_oxford_refine_ls_r_factor_ref   0.0354
_oxford_refine_ls_scale          5.81(9)
_oxford_reflns_number_all        6637
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '298RTRT14 in P 32'
_cod_data_source_file            c5dt01955a2.cif
_cod_data_source_block           IIa-F
_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 32 '
_cod_original_sg_symbol_H-M      'P 32 '
_cod_original_formula_sum        'C50 H69 B1 F1 Fe1 N1'
_cod_database_code               7035447
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) H   ( 223,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) H   ( 313,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,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   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) H   ( 404,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) H   ( 444,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 474,X'S) H   ( 475,X'S) H   ( 476,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) H   ( 514,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) H   ( 523,X'S) 
RIDE C   (  53,X'S) H   ( 533,X'S) H   ( 532,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  57,X'S) H   ( 573,X'S) H   ( 572,X'S) H   ( 571,X'S) 
RIDE C   ( 410,X'S) H   (4101,X'S) H   (4102,X'S) 
RIDE C   ( 411,X'S) H   (4111,X'S) H   (4112,X'S) 
RIDE C   ( 420,X'S) H   (4201,X'S) H   (4202,X'S) H   (4203,X'S) 
RIDE C   ( 421,X'S) H   (4211,X'S) H   (4212,X'S) H   (4213,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
SAME  C(39)  C(40)  C(411)  C(420) AND 
CONT  C(420)  C(411)  C(40)  C(39) AND 
CONT  C(39)  C(40)  C(410)  C(421) AND 
CONT  C(421)  C(410)  C(40)  C(39) 
DELU 0.01 C(39)  C(40)  C(411)  C(420) AND 
CONT  C(420)  C(411)  C(40)  C(39) AND 
CONT  C(39)  C(40)  C(410)  C(421) AND 
CONT  C(421)  C(410)  C(40)  C(39) 
SIMU 0.01 C(39)  C(40)  C(411)  C(420) AND 
CONT  C(420)  C(411)  C(40)  C(39) AND 
CONT  C(39)  C(40)  C(410)  C(421) AND 
CONT  C(421)  C(410)  C(40)  C(39) 
SAME  C(48)  C(49)  C(51)  C(52) AND 
CONT  C(52)  C(51)  C(49)  C(48) AND 
CONT  C(48)  C(50)  C(51)  C(53) AND 
CONT  C(53)  C(51)  C(50)  C(48) 
SAME  C(47)  C(45)  C(44) AND 
CONT  C(44)  C(45)  C(47) AND 
CONT  C(47)  C(46)  C(44) AND 
CONT  C(44)  C(46)  C(47) 
DELU 0.01 C(48)  C(49)  C(51)  C(52) AND 
CONT  C(52)  C(51)  C(49)  C(48) AND 
CONT  C(48)  C(50)  C(51)  C(53) AND 
CONT  C(53)  C(51)  C(50)  C(48) 
DELU 0.01 C(47)  C(45)  C(44) AND 
CONT  C(44)  C(45)  C(47) AND 
CONT  C(47)  C(46)  C(44) AND 
CONT  C(44)  C(46)  C(47) 
SIMU 0.01 C(48)  C(49)  C(51)  C(52) AND 
CONT  C(52)  C(51)  C(49)  C(48) AND 
CONT  C(48)  C(50)  C(51)  C(53) AND 
CONT  C(53)  C(51)  C(50)  C(48) 
SIMU 0.01 C(47)  C(45)  C(44) AND 
CONT  C(44)  C(45)  C(47) AND 
CONT  C(47)  C(46)  C(44) AND 
CONT  C(44)  C(46)  C(47) 
END                                                                             
;