A molecular 'traffic light': highly selective cyanide sensing in aqueous media by a CpFe(indenyl)-functionalized borane.
Tirfoin, Remi; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12836–12839; doi:10.1039/c3dt51894a

data_7021827
_publ_section_title
;
 A molecular 'traffic light': highly selective cyanide sensing in aqueous
 media by a CpFe(indenyl)-functionalized borane.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12836
_journal_page_last               12839
_journal_paper_doi               10.1039/c3dt51894a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C32 H33 B1 Fe1'
_chemical_formula_sum            'C32 H33 B Fe'
_chemical_formula_weight         484.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-03-28
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 91.0308(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.18666(5)
_cell_length_b                   14.62360(6)
_cell_length_c                   14.43211(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2571.571(18)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60968
_diffrn_reflns_theta_full        75.406
_diffrn_reflns_theta_max         76.945
_diffrn_reflns_theta_min         3.628
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024.000
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         5376
_refine_ls_number_restraints     1248
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0124903
_refine_ls_shift/su_mean         0.0008005
_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: 
 0.150E+04 0.245E+04 0.150E+04 625. 163. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0897
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0897
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5157
_reflns_number_total             5397
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.49
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0475
_oxford_refine_ls_scale          4.97(5)
_oxford_reflns_number_all        5376
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title '006rt12 in P2(1)/c'
_cod_data_source_file            c3dt51894a.txt
_cod_data_source_block           006rtrt12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2571.570(18)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C32 H33 B1 Fe1'
_cod_database_code               7021827
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S,U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(1003,OCC) PART(1004,OCC) 
WEIGHT -1 PART(1004,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
EQUIV PART(2003,OCC) PART(2004,OCC) 
WEIGHT -1 PART(2004,OCC) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) H   (  33,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) H   (  63,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,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) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  62,X'S) H   ( 621,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) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
SAME  C(1)  C(2)  C(3)  C(4)  C(5)  C(6)  C(7)  C(8)  C(9) AND 
CONT  C(1)  C(8)  C(9)  C(7)  C(5)  C(6)  C(4)  C(2)  C(3) AND 
CONT  C(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18)  C(19) AND 
CONT  C(11)  C(18)  C(19)  C(17)  C(15)  C(16)  C(14)  C(12)  C(13) 
SIMU 0.01 C(1)  C(2)  C(3)  C(4)  C(5)  C(6)  C(7)  C(8)  C(9) AND 
CONT  C(1)  C(8)  C(9)  C(7)  C(5)  C(6)  C(4)  C(2)  C(3) AND 
CONT  C(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18)  C(19) AND 
CONT  C(11)  C(18)  C(19)  C(17)  C(15)  C(16)  C(14)  C(12)  C(13) 
DELU 0.01  C(1)  C(2)  C(3)  C(4)  C(5)  C(6)  C(7)  C(8)  C(9) AND 
CONT  C(1)  C(8)  C(9)  C(7)  C(5)  C(6)  C(4)  C(2)  C(3) AND 
CONT  C(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18)  C(19) AND 
CONT  C(11)  C(18)  C(19)  C(17)  C(15)  C(16)  C(14)  C(12)  C(13) 
SAME  C(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28)  C(29) AND 
CONT  C(21)  C(28)  C(29)  C(27)  C(25)  C(26)  C(24)  C(22)  C(23) AND 
CONT  C(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38)  C(39) AND 
CONT  C(31)  C(38)  C(39)  C(37)  C(35)  C(36)  C(34)  C(32)  C(33) 
SIMU 0.01 C(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28)  C(29) AND 
CONT  C(21)  C(28)  C(29)  C(27)  C(25)  C(26)  C(24)  C(22)  C(23) AND 
CONT  C(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38)  C(39) AND 
CONT  C(31)  C(38)  C(39)  C(37)  C(35)  C(36)  C(34)  C(32)  C(33) 
DELU 0.01  C(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28)  C(29) AND 
CONT  C(21)  C(28)  C(29)  C(27)  C(25)  C(26)  C(24)  C(22)  C(23) AND 
CONT  C(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38)  C(39) AND 
CONT  C(31)  C(38)  C(39)  C(37)  C(35)  C(36)  C(34)  C(32)  C(33) 
SAME  C(41)  C(42)  C(43)  C(44)  C(45) AND 
CONT  C(41)  C(45)  C(44)  C(43)  C(42) AND 
CONT  C(46)  C(47)  C(48)  C(49)  C(50) AND 
CONT  C(46)  C(50)  C(49)  C(48)  C(47) 
SIMU 0.01  C(41)  C(42)  C(43)  C(44)  C(45) AND 
CONT  C(41)  C(45)  C(44)  C(43)  C(42) AND 
CONT  C(46)  C(47)  C(48)  C(49)  C(50) AND 
CONT  C(46)  C(50)  C(49)  C(48)  C(47) 
DELU 0.01  C(41)  C(42)  C(43)  C(44)  C(45) AND 
CONT  C(41)  C(45)  C(44)  C(43)  C(42) AND 
CONT  C(46)  C(47)  C(48)  C(49)  C(50) AND 
CONT  C(46)  C(50)  C(49)  C(48)  C(47) 
SAME  C(55)  C(56)  C(57)  C(58)  C(59)  C(55) AND 
CONT  C(55)  C(59)  C(58)  C(57)  C(56)  C(55) AND 
CONT  C(65)  C(66)  C(67)  C(68)  C(69)  C(65) AND 
CONT  C(65)  C(69)  C(68)  C(67)  C(66)  C(65) 
SAME  C(51)  C(52)  C(53)  C(54)  C(55)  C(59)  C(51) AND 
CONT  C(51)  C(59)  C(55)  C(54)  C(53)  C(52)  C(51) AND 
CONT  C(61)  C(62)  C(63)  C(64)  C(65)  C(69)  C(61) AND 
CONT  C(61)  C(69)  C(65)  C(64)  C(63)  C(62)  C(61) 
SIMU 0.01 C(55)  C(56)  C(57)  C(58)  C(59)  C(55) AND 
CONT  C(55)  C(59)  C(58)  C(57)  C(56)  C(55) AND 
CONT  C(65)  C(66)  C(67)  C(68)  C(69)  C(65) AND 
CONT  C(65)  C(69)  C(68)  C(67)  C(66)  C(65) 
SIMU 0.01 C(51)  C(52)  C(53)  C(54)  C(55)  C(59)  C(51) AND 
CONT  C(51)  C(59)  C(55)  C(54)  C(53)  C(52)  C(51) AND 
CONT  C(61)  C(62)  C(63)  C(64)  C(65)  C(69)  C(61) AND 
CONT  C(61)  C(69)  C(65)  C(64)  C(63)  C(62)  C(61) 
DELU 0.01 C(55)  C(56)  C(57)  C(58)  C(59)  C(55) AND 
CONT  C(55)  C(59)  C(58)  C(57)  C(56)  C(55) AND 
CONT  C(65)  C(66)  C(67)  C(68)  C(69)  C(65) AND 
CONT  C(65)  C(69)  C(68)  C(67)  C(66)  C(65) 
DELU 0.01 C(51)  C(52)  C(53)  C(54)  C(55)  C(59)  C(51) AND 
CONT  C(51)  C(59)  C(55)  C(54)  C(53)  C(52)  C(51) AND 
CONT  C(61)  C(62)  C(63)  C(64)  C(65)  C(69)  C(61) AND 
CONT  C(61)  C(69)  C(65)  C(64)  C(63)  C(62)  C(61) 
END                                                                             
;