A new class of hybrid super-supertetrahedral cluster and its assembly into a five-fold interpenetrating network.
Vaqueiro, P.; Makin, S.; Tong, Y.; Ewing, S. J.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3816–3819; doi:10.1039/c7dt00280g

data_7042161
_publ_section_title
;
 A new class of hybrid super-supertetrahedral cluster and its assembly
 into a five-fold interpenetrating network.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3816
_journal_page_last               3819
_journal_paper_doi               10.1039/c7dt00280g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C192 H220 Ga70 N36 S112'
_chemical_formula_sum            'C192 H220 Ga70 N36 S112'
_chemical_formula_weight         11503.92
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-01-06
_audit_creation_method           CRYSTALS_ver_14.43
_audit_update_record
;
2017-01-06 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.003(3)
_cell_length_b                   24.003(3)
_cell_length_c                   85.886(13)
_cell_measurement_reflns_used    25427
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.571
_cell_measurement_theta_min      5.541
_cell_volume                     49483(12)
_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      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;
Bruker-Nonius APEX-2 CCD area-detector diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.120
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       107
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25427
_diffrn_reflns_theta_full        25.773
_diffrn_reflns_theta_max         26.571
_diffrn_reflns_theta_min         0.881
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.241
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             22344
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.81
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1295
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11982
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.0017220
_refine_ls_shift/su_mean         0.0000773
_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: 
 0.427 0.329 0.206 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1517
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0719
_reflns_limit_h_max              21
_reflns_limit_h_min              -20
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              107
_reflns_limit_l_min              0
_reflns_number_gt                13657
_reflns_number_total             25427
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.54
_oxford_diffrn_Wilson_scale      16944.49
_oxford_refine_ls_r_factor_ref   0.0643
_oxford_refine_ls_scale          0.012003(17)
_oxford_reflns_number_all        25326
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'x84441_0m in I4(1)/a'
_cod_data_source_file            c7dt00280g2.cif
_cod_data_source_block           global
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7042161.cif.
;
_cod_original_cell_volume        49484(12)
_cod_original_sg_symbol_H-M      'I 41/a '
_cod_database_code               7042161
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S 
CONT GA(1,U'S) UNTIL S(47) 
CONT N(48,U[ISO]) UNTIL C(107) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
DIST 1.38,0.01 = C(64) TO C(63), C(63) TO C(51) 
DIST 1.38, 0.01 = C(51) TO C(50), C(50) TO C(49) 
DIST 1.51, 0.01 = C(51) TO C(52), C(100) TO C(97) 
DIST 1.51, 0.01 = C(53) TO C(52), C(54) TO C(53) 
DIST 1.51, 0.01 = C(107) TO C(59), C(59) TO N(58) 
DIST 1.34, 0.01 = N(48) TO C(49), N(102) TO C(101) 
DIST 1.38, 0.01 = C(104) TO C(105), C(105) TO C(106) 
DIST 1.38, 0.01 = C(101) TO C(103), C(104) TO C(103) 
DIST 1.34, 0.01 = C(106) TO N(102) 
PLANAR C(64), C(63), C(51), C(50), C(49), N(48) 
PLANAR N(57), C(61), C(62), C(54), C(55), C(56) 
PLANAR C(104), C(105), C(106), N(102), C(101), C(103) 
PLANAR N(72), C(73), C(74), C(75), C(76), C(77) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = GA(1) TO S(19,-2,2,-2,0,-1) 
U(IJ) .0, 0.04000 = GA(1) TO S(22,-2,2,-2,0,-1) 
U(IJ) .0, 0.04000 = GA(1) TO S(19) 
U(IJ) .0, 0.04000 = GA(1) TO S(22) 
U(IJ) .0, 0.04000 = GA(2) TO S(19,-4,1,-1) 
U(IJ) .0, 0.04000 = GA(2) TO S(19) 
U(IJ) .0, 0.04000 = GA(2) TO S(20) 
U(IJ) .0, 0.04000 = GA(2) TO S(21) 
U(IJ) .0, 0.04000 = GA(3) TO S(20,-4,1,-1) 
U(IJ) .0, 0.04000 = GA(3) TO S(21) 
U(IJ) .0, 0.04000 = GA(3) TO S(22) 
U(IJ) .0, 0.04000 = GA(3) TO N(88) 
U(IJ) .0, 0.04000 = GA(4) TO S(23) 
U(IJ) .0, 0.04000 = GA(4) TO S(24) 
U(IJ) .0, 0.04000 = GA(4) TO S(25) 
U(IJ) .0, 0.04000 = GA(4) TO N(79) 
U(IJ) .0, 0.04000 = GA(5) TO S(23) 
U(IJ) .0, 0.04000 = GA(5) TO S(29) 
U(IJ) .0, 0.04000 = GA(5) TO S(30) 
U(IJ) .0, 0.04000 = GA(5) TO S(31) 
U(IJ) .0, 0.04000 = GA(6) TO S(24) 
U(IJ) .0, 0.04000 = GA(6) TO S(27) 
U(IJ) .0, 0.04000 = GA(6) TO S(28) 
U(IJ) .0, 0.04000 = GA(6) TO S(30) 
U(IJ) .0, 0.04000 = GA(7) TO S(25) 
U(IJ) .0, 0.04000 = GA(7) TO S(26) 
U(IJ) .0, 0.04000 = GA(7) TO S(27) 
U(IJ) .0, 0.04000 = GA(7) TO S(29) 
U(IJ) .0, 0.04000 = GA(8) TO S(31) 
U(IJ) .0, 0.04000 = GA(8) TO S(32) 
U(IJ) .0, 0.04000 = GA(8) TO S(33) 
U(IJ) .0, 0.04000 = GA(8) TO N(48) 
U(IJ) .0, 0.04000 = GA(9) TO S(30) 
U(IJ) .0, 0.04000 = GA(9) TO S(33) 
U(IJ) .0, 0.04000 = GA(9) TO S(34) 
U(IJ) .0, 0.04000 = GA(9) TO S(35) 
U(IJ) .0, 0.04000 = GA(10) TO S(29) 
U(IJ) .0, 0.04000 = GA(10) TO S(32) 
U(IJ) .0, 0.04000 = GA(10) TO S(35) 
U(IJ) .0, 0.04000 = GA(10) TO S(36) 
U(IJ) .0, 0.04000 = GA(11) TO S(28) 
U(IJ) .0, 0.04000 = GA(11) TO S(34) 
U(IJ) .0, 0.04000 = GA(11) TO S(38) 
U(IJ) .0, 0.04000 = GA(11) TO N(72) 
U(IJ) .0, 0.04000 = GA(12) TO S(27) 
U(IJ) .0, 0.04000 = GA(12) TO S(35) 
U(IJ) .0, 0.04000 = GA(12) TO S(37) 
U(IJ) .0, 0.04000 = GA(12) TO S(38) 
U(IJ) .0, 0.04000 = GA(13) TO S(26) 
U(IJ) .0, 0.04000 = GA(13) TO S(36) 
U(IJ) .0, 0.04000 = GA(13) TO S(37) 
U(IJ) .0, 0.04000 = GA(13) TO N(65) 
U(IJ) .0, 0.04000 = GA(14) TO S(44) 
U(IJ) .0, 0.04000 = GA(14) TO S(46) 
U(IJ) .0, 0.04000 = GA(14) TO S(47) 
U(IJ) .0, 0.04000 = GA(14) TO N(58) 
U(IJ) .0, 0.04000 = GA(15) TO S(45,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(15) TO S(42) 
U(IJ) .0, 0.04000 = GA(15) TO S(43) 
U(IJ) .0, 0.04000 = GA(15) TO S(44) 
U(IJ) .0, 0.04000 = GA(16) TO S(43,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(16) TO S(40,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(16) TO S(40) 
U(IJ) .0, 0.04000 = GA(16) TO S(43) 
U(IJ) .0, 0.04000 = GA(17) TO S(45,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(17) TO S(47,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(17) TO S(45) 
U(IJ) .0, 0.04000 = GA(17) TO S(47) 
U(IJ) .0, 0.04000 = GA(18) TO S(41,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(18) TO S(43) 
U(IJ) .0, 0.04000 = GA(18) TO S(45) 
U(IJ) .0, 0.04000 = GA(18) TO S(46) 
U(IJ) .0, 0.04000 = GA(39) TO S(40) 
U(IJ) .0, 0.04000 = GA(39) TO S(41) 
U(IJ) .0, 0.04000 = GA(39) TO S(42) 
U(IJ) .0, 0.04000 = GA(39) TO N(57) 
U(IJ) .0, 0.04000 = N(48) TO C(49) 
U(IJ) .0, 0.04000 = N(48) TO C(64) 
U(IJ) .0, 0.04000 = C(49) TO C(50) 
U(IJ) .0, 0.04000 = C(50) TO C(51) 
U(IJ) .0, 0.04000 = C(51) TO C(52) 
U(IJ) .0, 0.04000 = C(51) TO C(63) 
U(IJ) .0, 0.04000 = C(52) TO C(53) 
U(IJ) .0, 0.04000 = C(53) TO C(54) 
U(IJ) .0, 0.04000 = C(54) TO C(55) 
U(IJ) .0, 0.04000 = C(54) TO C(62) 
U(IJ) .0, 0.04000 = C(55) TO C(56) 
U(IJ) .0, 0.04000 = C(56) TO N(57) 
U(IJ) .0, 0.04000 = N(57) TO C(61) 
U(IJ) .0, 0.04000 = N(58) TO C(59) 
U(IJ) .0, 0.04000 = N(58) TO C(201) 
U(IJ) .0, 0.04000 = C(59) TO C(1) 
U(IJ) .0, 0.04000 = C(59) TO C(201) 
U(IJ) .0, 0.04000 = C(61) TO C(62) 
U(IJ) .0, 0.04000 = C(63) TO C(64) 
U(IJ) .0, 0.04000 = N(65) TO C(66) 
U(IJ) .0, 0.04000 = N(65) TO C(70) 
U(IJ) .0, 0.04000 = C(66) TO C(67) 
U(IJ) .0, 0.04000 = C(67) TO C(68) 
U(IJ) .0, 0.04000 = C(68) TO C(69) 
U(IJ) .0, 0.08000 = C(68) TO C(71) 
U(IJ) .0, 0.04000 = C(69) TO C(70) 
U(IJ) .0, 0.04000 = N(72) TO C(73) 
U(IJ) .0, 0.04000 = N(72) TO C(77) 
U(IJ) .0, 0.04000 = C(73) TO C(74) 
U(IJ) .0, 0.04000 = C(74) TO C(75) 
U(IJ) .0, 0.04000 = C(75) TO C(76) 
U(IJ) .0, 0.08000 = C(75) TO C(78) 
U(IJ) .0, 0.04000 = C(76) TO C(77) 
U(IJ) .0, 0.04000 = N(79) TO C(80) 
U(IJ) .0, 0.04000 = N(79) TO C(92) 
U(IJ) .0, 0.04000 = C(80) TO C(81) 
U(IJ) .0, 0.04000 = C(81) TO C(82) 
U(IJ) .0, 0.04000 = C(82) TO C(83) 
U(IJ) .0, 0.04000 = C(82) TO C(91) 
U(IJ) .0, 0.04000 = C(83) TO C(84) 
U(IJ) .0, 0.04000 = C(84) TO C(85) 
U(IJ) .0, 0.04000 = C(85) TO C(86) 
U(IJ) .0, 0.04000 = C(85) TO C(90) 
U(IJ) .0, 0.04000 = C(86) TO C(87) 
U(IJ) .0, 0.04000 = C(87) TO N(88) 
U(IJ) .0, 0.04000 = N(88) TO C(89) 
U(IJ) .0, 0.04000 = C(89) TO C(90) 
U(IJ) .0, 0.04000 = C(91) TO C(92) 
U(IJ) .0, 0.04000 = N(94) TO C(95) 
U(IJ) .0, 0.04000 = N(94) TO C(99) 
U(IJ) .0, 0.04000 = C(95) TO C(96) 
U(IJ) .0, 0.04000 = C(96) TO C(97) 
U(IJ) .0, 0.04000 = C(97) TO C(98) 
U(IJ) .0, 0.04000 = C(97) TO C(100) 
U(IJ) .0, 0.04000 = C(98) TO C(99) 
U(IJ) .0, 0.04000 = C(100) TO C(100,-2,2,-1,0,-1) 
U(IJ) .0, 0.04000 = C(101) TO N(102) 
U(IJ) .0, 0.04000 = C(101) TO C(103) 
U(IJ) .0, 0.04000 = N(102) TO C(106) 
U(IJ) .0, 0.04000 = C(103) TO C(104) 
U(IJ) .0, 0.04000 = C(104) TO C(105) 
U(IJ) .0, 0.04000 = C(105) TO C(106) 
U(IJ) .0, 0.04000 = C(1) TO C(2) 
U(IJ) .0, 0.04000 = C(113) TO C(201) 
U(IJ) .0, 0.04000 = C(113) TO C(2) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;