2,2':6',2''-Terpyridine substituted in the 4'-position by the solubilizing and sterically demanding tert-butyl group: a surprisingly new ligand.
Constable, Edwin C.; Hostettler, Nik; Housecroft, Catherine E.; Kopecky, Peter; Neuburger, Markus; Zampese, Jennifer A.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2890–2897; doi:10.1039/c2dt12142e

data_7018244
_publ_section_title
;
 2,2':6',2''-Terpyridine substituted in the 4'-position by the
 solubilizing and sterically demanding tert-butyl group: a surprisingly
 new ligand.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2890
_journal_page_last               2897
_journal_paper_doi               10.1039/c2dt12142e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C38 H38 N6 Zn, 2(F6 P)'
_chemical_formula_sum            'C38 H38 F12 N6 P2 Zn'
_chemical_formula_weight         934.06
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             11-10-15
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2002(11)
_cell_length_b                   12.1791(6)
_cell_length_c                   18.2223(10)
_cell_measurement_reflns_used    4769
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     4039.2(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.079
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37329
_diffrn_reflns_theta_full        27.887
_diffrn_reflns_theta_max         27.887
_diffrn_reflns_theta_min         2.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0027690
_refine_ls_shift/su_mean         0.0003116
_refine_ls_structure_factor_coef F
_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:
0.467 0.518 0.290
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0694
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0444
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2849
_reflns_number_total             4802
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0638
_oxford_refine_ls_scale          0.06491(12)
_oxford_reflns_number_all        4787
_oxford_reflns_threshold_expression_ref I>1.0\s(I)
_oxford_structure_analysis_title 'nho131_123k_0ma in Pbcn'
_cod_data_source_file            c2dt12142e.txt
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7018244
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
EQUIVALENCE PART(1001, OCC)
CONTINUE PART(1002, OCC)
WEIGHT -1 PART(1002, OCC)
EQUIVALENCE PART(2001, OCC)
CONTINUE PART(2002, OCC)
WEIGHT -1 PART(2002, OCC)
RIDE C ( 1,X'S) H ( 11,X'S)
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 3,X'S) H ( 31,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 7,X'S) H ( 71,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 17,X'S) H ( 171,X'S) H ( 173,X'S) H ( 172,X'S)
RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S)
RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S) H ( 193,X'S)
RIDE C ( 117,X'S) H (1171,X'S) H (1172,X'S) H (1173,X'S)
RIDE C ( 118,X'S) H (1182,X'S) H (1181,X'S) H (1183,X'S)
RIDE C ( 119,X'S) H (1192,X'S) H (1191,X'S) H (1193,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
REM SHIFTLIMIT START (DO NOT REMOVE THIS LINE)
REM
REM SHIFTLIMIT END (DO NOT REMOVE THIS LINE)
REM ASSEMBLY1 START (DO NOT REMOVE THIS LINE)
REM EXTERNAL BONDS
DISTANCES 0.0 , 0.01 = MEAN
CONTINUE C(16) TO C(8) C(116) TO C(8)
REM INTERNAL BONDS
DISTANCES 0.0 , 0.01 = MEAN
CONTINUE C(16) TO C(17) C(116) TO C(117)
CONTINUE C(16) TO C(18) C(116) TO C(118)
CONTINUE C(16) TO C(19) C(116) TO C(119)
REM ANGLES RESTRAINTS
ANGLES 0.0 , 0.10 = MEAN
CONTINUE C(17) TO C(16) TO C(8) C(117) TO C(116) TO C(8)
CONTINUE C(18) TO C(16) TO C(8) C(118) TO C(116) TO C(8)
CONTINUE C(18) TO C(16) TO C(17) C(118) TO C(116) TO C(117)
CONTINUE C(19) TO C(16) TO C(8) C(119) TO C(116) TO C(8)
CONTINUE C(19) TO C(16) TO C(17) C(119) TO C(116) TO C(117)
CONTINUE C(19) TO C(16) TO C(18) C(119) TO C(116) TO C(118)
REM VIBRATIONAL RESTRAINTS
VIBRATIONS 0.0, 0.0100 =
CONTINUE C(16) TO C(8) C(116) TO C(8)
CONTINUE C(16) TO C(17) C(116) TO C(117)
CONTINUE C(16) TO C(18) C(116) TO C(118)
CONTINUE C(16) TO C(19) C(116) TO C(119)
VIBRATIONS 0.0, 0.00100 =
CONTINUE C(16) TO C(116)
CONTINUE C(17) TO C(117)
CONTINUE C(18) TO C(118)
CONTINUE C(19) TO C(119)
REM SIMILARITY RESTRAINTS
U(IJ)'S 0.0, 0.0200 =
CONTINUE C(16) TO C(8) C(116) TO C(8)
CONTINUE C(16) TO C(17) C(116) TO C(117)
CONTINUE C(16) TO C(18) C(116) TO C(118)
CONTINUE C(16) TO C(19) C(116) TO C(119)
U(IJ)'S 0.0, 0.00200 =
CONTINUE C(16) TO C(116)
CONTINUE C(17) TO C(117)
CONTINUE C(18) TO C(118)
CONTINUE C(19) TO C(119)
REM ASSEMBLY1 END (DO NOT REMOVE THIS LINE)
REM ASSEMBLY2 START (DO NOT REMOVE THIS LINE)
REM INTERNAL BONDS
DISTANCES 0.0 , 0.01 = MEAN
CONTINUE P(1) TO F(1) P(101) TO F(101)
CONTINUE P(1) TO F(2) P(101) TO F(102)
CONTINUE P(1) TO F(3) P(101) TO F(103)
CONTINUE P(1) TO F(4) P(101) TO F(104)
CONTINUE P(1) TO F(5) P(101) TO F(105)
CONTINUE P(1) TO F(6) P(101) TO F(106)
REM ANGLES RESTRAINTS
ANGLES 0.0 , 0.10 = MEAN
CONTINUE F(2) TO P(1) TO F(1) F(102) TO P(101) TO F(101)
CONTINUE F(3) TO P(1) TO F(2) F(103) TO P(101) TO F(102)
CONTINUE F(4) TO P(1) TO F(1) F(104) TO P(101) TO F(101)
CONTINUE F(4) TO P(1) TO F(3) F(104) TO P(101) TO F(103)
CONTINUE F(5) TO P(1) TO F(1) F(105) TO P(101) TO F(101)
CONTINUE F(5) TO P(1) TO F(2) F(105) TO P(101) TO F(102)
CONTINUE F(5) TO P(1) TO F(3) F(105) TO P(101) TO F(103)
CONTINUE F(5) TO P(1) TO F(4) F(105) TO P(101) TO F(104)
CONTINUE F(6) TO P(1) TO F(1) F(106) TO P(101) TO F(101)
CONTINUE F(6) TO P(1) TO F(2) F(106) TO P(101) TO F(102)
CONTINUE F(6) TO P(1) TO F(3) F(106) TO P(101) TO F(103)
CONTINUE F(6) TO P(1) TO F(4) F(106) TO P(101) TO F(104)
ANGLES 0.0 , 0.10 = MEAN
CONTINUE F(3) TO P(1) TO F(1) F(103) TO P(101) TO F(101)
CONTINUE F(4) TO P(1) TO F(2) F(104) TO P(101) TO F(102)
CONTINUE F(6) TO P(1) TO F(5) F(106) TO P(101) TO F(105)
REM VIBRATIONAL RESTRAINTS
VIBRATIONS 0.0, 0.0100 =
CONTINUE P(1) TO F(1) P(101) TO F(101)
CONTINUE P(1) TO F(2) P(101) TO F(102)
CONTINUE P(1) TO F(3) P(101) TO F(103)
CONTINUE P(1) TO F(4) P(101) TO F(104)
CONTINUE P(1) TO F(5) P(101) TO F(105)
CONTINUE P(1) TO F(6) P(101) TO F(106)
VIBRATIONS 0.0, 0.00100 =
CONTINUE P(1) TO P(101)
CONTINUE F(1) TO F(101)
CONTINUE F(2) TO F(102)
CONTINUE F(3) TO F(103)
CONTINUE F(4) TO F(104)
CONTINUE F(5) TO F(105)
CONTINUE F(6) TO F(106)
REM SIMILARITY RESTRAINTS
U(IJ)'S 0.0, 0.0200 =
CONTINUE P(1) TO F(1) P(101) TO F(101)
CONTINUE P(1) TO F(2) P(101) TO F(102)
CONTINUE P(1) TO F(3) P(101) TO F(103)
CONTINUE P(1) TO F(4) P(101) TO F(104)
CONTINUE P(1) TO F(5) P(101) TO F(105)
CONTINUE P(1) TO F(6) P(101) TO F(106)
U(IJ)'S 0.0, 0.00200 =
CONTINUE P(1) TO P(101)
CONTINUE F(1) TO F(101)
CONTINUE F(2) TO F(102)
CONTINUE F(3) TO F(103)
CONTINUE F(4) TO F(104)
CONTINUE F(5) TO F(105)
CONTINUE F(6) TO F(106)
REM ASSEMBLY2 END (DO NOT REMOVE THIS LINE)
END
;