Anion templated crystal engineering of halogen bonding tripodal tris(halopyridinium) compounds
Foyle, Émer M.; White, Nicholas G.; CrystEngComm  (2020) –; doi:10.1039/D0CE00241K

data_7240174
_publ_section_title
;
 Anion templated crystal engineering of halogen bonding tripodal
 tris(halopyridinium) compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00241K
_journal_year                    2020
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C42 H57 Br3 N3 O3, 3(Cl), 2(H2 O)'
_chemical_formula_sum            'C42 H61 Br3 Cl3 N3 O5'
_chemical_formula_weight         1034.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.280(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.104(5)
_cell_length_b                   25.266(9)
_cell_length_c                   14.735(4)
_cell_measurement_reflns_used    25882
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.819
_cell_measurement_theta_min      1.612
_cell_volume                     4748(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.332
_diffrn_reflns_av_unetI/netI     0.412
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25882
_diffrn_reflns_theta_full        20.819
_diffrn_reflns_theta_max         20.819
_diffrn_reflns_theta_min         1.612
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.761
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120.000
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.51
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.2214
_refine_ls_R_factor_gt           0.1260
_refine_ls_shift/su_max          0.0001240
_refine_ls_shift/su_mean         0.0000116
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= 
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6) 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.2648
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2513
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1954
_reflns_number_total             4954
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   6.26
_oxford_diffrn_Wilson_scale      35.57
_oxford_refine_ls_r_factor_ref   0.2050
_oxford_refine_ls_scale          0.1906(3)
_oxford_reflns_number_all        4896
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S  U'S 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  33,X'S) H   ( 331,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   (  42,X'S) H   ( 421,X'S) H   ( 422,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) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,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   ( 571,X'S) H   ( 572,X'S) H   ( 573,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) H   ( 673,X'S) 
RIDE O   ( 111,X'S) H   (1111,X'S) H   (1112,X'S) 
RIDE O   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 127,X'S) H   (1271,X'S) 
END 
;
_iucr_refine_instructions_details_restraints
;                                                                            
REM 
REM CENTRAL PHENYL 
REM 
DIST 1.40, 0.01 = C(1) TO C(2), C(2) TO C(3) 
CONT C(3) TO C(4), C(4) TO C(5) 
CONT C(5) TO C(6), C(6) TO C(1) 
ANGL 120, 1 = C(1) TO C(2) TO C(3) 
CONT C(2) TO C(3) TO C(4) 
CONT C(3) TO C(4) TO C(5) 
CONT C(4) TO C(5) TO C(6) 
CONT C(5) TO C(6) TO C(1) 
CONT C(6) TO C(1) TO C(2) 
REM 
REM DISORDERED BROMOPYRIDINIUM 
REM 
DIST 1.34, 0.01 = N(22) TO C(23), N(22) TO C(27) 
CONT N(22) TO C(123), N(22) TO C(127) 
DIST 1.40, 0.02 = C(23) TO C(24), C(24) TO C(25) 
CONT C(25) TO C(26), C(26) TO C(27) 
CONT C(123) TO C(124), C(124) TO C(125) 
CONT C(125) TO C(126), C(126) TO C(127) 
DIST 1.88, 0.02 = C(24) TO BR(2), C(126) TO BR(102) 
ANGL 120, 1 = N(22) TO C(23) TO C(24) 
CONT C(23) TO C(24) TO C(25) 
CONT C(24) TO C(25) TO C(26) 
CONT C(25) TO C(26) TO C(27) 
CONT C(26) TO C(27) TO N(22) 
CONT C(27) TO N(22) TO C(23) 
CONT C(23) TO C(24) TO BR(2) 
CONT C(25) TO C(24) TO BR(2) 
CONT N(22) TO C(123) TO C(124) 
CONT C(123) TO C(124) TO C(125) 
CONT C(124) TO C(125) TO C(126) 
CONT C(125) TO C(126) TO C(127) 
CONT C(126) TO C(127) TO N(22) 
CONT C(127) TO N(22) TO C(123) 
CONT C(125) TO C(126) TO BR(102) 
CONT C(127) TO C(126) TO BR(102) 
REM 
REM ALKOXYS 
REM 
DIST 1.38, 0.01 = C(2) TO O(41), C(4) TO O(51) 
CONT C(6) TO O(61) 
DIST 1.44, 0.01 = O(41) TO C(42), O(51) TO C(52) 
CONT O(61) TO C(62) 
DIST 1.52, 0.02 = C(42) TO C(43), C(43) TO C(44) 
CONT C(44) TO C(45), C(45) TO C(46) 
CONT C(46) TO C(47) 
CONT C(52) TO C(53), C(53) TO C(54) 
CONT C(54) TO C(55), C(55) TO C(56) 
CONT C(56) TO C(57) 
CONT C(62) TO C(63), C(63) TO C(64) 
CONT C(64) TO C(65), C(65) TO C(66) 
CONT C(66) TO C(67) 
ANGL 109, 1 = O(41) TO C(42) TO C(43) 
CONT C(42) TO C(43) TO C(44) 
CONT C(43) TO C(44) TO C(45) 
CONT C(44) TO C(45) TO C(46) 
CONT C(45) TO C(46) TO C(47) 
CONT O(51) TO C(52) TO C(53) 
CONT C(52) TO C(53) TO C(54) 
CONT C(53) TO C(54) TO C(55) 
CONT C(54) TO C(55) TO C(56) 
CONT C(55) TO C(56) TO C(57) 
CONT O(61) TO C(62) TO C(63) 
CONT C(62) TO C(63) TO C(64) 
CONT C(63) TO C(64) TO C(65) 
CONT C(64) TO C(65) TO C(66) 
CONT C(65) TO C(66) TO C(67) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00100 = C(1) TO C(2) 
VIBR .0, 0.00100 = C(1) TO C(6) 
VIBR .0, 0.00100 = C(1) TO C(11) 
VIBR .0, 0.00200 = C(6) TO C(2) 
VIBR .0, 0.00200 = C(11) TO C(2) 
VIBR .0, 0.00200 = C(11) TO C(6) 
VIBR .0, 0.00100 = C(2) TO C(3) 
VIBR .0, 0.00100 = C(2) TO O(41) 
VIBR .0, 0.00200 = C(3) TO C(1) 
VIBR .0, 0.00200 = O(41) TO C(1) 
VIBR .0, 0.00200 = O(41) TO C(3) 
VIBR .0, 0.00100 = C(3) TO C(4) 
VIBR .0, 0.00100 = C(3) TO C(21) 
VIBR .0, 0.00200 = C(4) TO C(2) 
VIBR .0, 0.00200 = C(21) TO C(2) 
VIBR .0, 0.00200 = C(21) TO C(4) 
VIBR .0, 0.00100 = C(4) TO C(5) 
VIBR .0, 0.00100 = C(4) TO O(51) 
VIBR .0, 0.00200 = C(5) TO C(3) 
VIBR .0, 0.00200 = O(51) TO C(3) 
VIBR .0, 0.00200 = O(51) TO C(5) 
VIBR .0, 0.00100 = C(5) TO C(6) 
VIBR .0, 0.00100 = C(5) TO C(31) 
VIBR .0, 0.00200 = C(6) TO C(4) 
VIBR .0, 0.00200 = C(31) TO C(4) 
VIBR .0, 0.00200 = C(31) TO C(6) 
VIBR .0, 0.00100 = C(6) TO O(61) 
VIBR .0, 0.00200 = C(1) TO C(5) 
VIBR .0, 0.00200 = O(61) TO C(5) 
VIBR .0, 0.00200 = O(61) TO C(1) 
VIBR .0, 0.00100 = C(11) TO N(12) 
VIBR .0, 0.00200 = N(12) TO C(1) 
VIBR .0, 0.00100 = N(12) TO C(13) 
VIBR .0, 0.00100 = N(12) TO C(17) 
VIBR .0, 0.00200 = C(13) TO C(11) 
VIBR .0, 0.00200 = C(17) TO C(11) 
VIBR .0, 0.00200 = C(17) TO C(13) 
VIBR .0, 0.00100 = C(13) TO C(14) 
VIBR .0, 0.00200 = C(14) TO N(12) 
VIBR .0, 0.00100 = C(14) TO C(15) 
VIBR .0, 0.00100 = C(14) TO BR(1) 
VIBR .0, 0.00200 = C(15) TO C(13) 
VIBR .0, 0.00200 = BR(1) TO C(13) 
VIBR .0, 0.00200 = BR(1) TO C(15) 
VIBR .0, 0.00100 = C(15) TO C(16) 
VIBR .0, 0.00200 = C(16) TO C(14) 
VIBR .0, 0.00100 = C(16) TO C(17) 
VIBR .0, 0.00200 = C(17) TO C(15) 
VIBR .0, 0.00200 = C(16) TO N(12) 
VIBR .0, 0.00100 = C(21) TO N(22) 
VIBR .0, 0.00200 = N(22) TO C(3) 
VIBR .0, 0.00100 = C(23) TO C(24) 
VIBR .0, 0.00200 = C(24) TO N(22) 
VIBR .0, 0.00100 = C(24) TO C(25) 
VIBR .0, 0.00100 = C(24) TO BR(2) 
VIBR .0, 0.00200 = C(25) TO C(23) 
VIBR .0, 0.00200 = BR(2) TO C(23) 
VIBR .0, 0.00200 = BR(2) TO C(25) 
VIBR .0, 0.00100 = C(25) TO C(26) 
VIBR .0, 0.00200 = C(26) TO C(24) 
VIBR .0, 0.00100 = C(26) TO C(27) 
VIBR .0, 0.00200 = C(27) TO C(25) 
VIBR .0, 0.00100 = C(31) TO N(32) 
VIBR .0, 0.00200 = N(32) TO C(5) 
VIBR .0, 0.00100 = N(32) TO C(33) 
VIBR .0, 0.00100 = N(32) TO C(37) 
VIBR .0, 0.00200 = C(33) TO C(31) 
VIBR .0, 0.00200 = C(37) TO C(31) 
VIBR .0, 0.00200 = C(37) TO C(33) 
VIBR .0, 0.00100 = C(33) TO C(34) 
VIBR .0, 0.00200 = C(34) TO N(32) 
VIBR .0, 0.00100 = C(34) TO C(35) 
VIBR .0, 0.00100 = C(34) TO BR(3) 
VIBR .0, 0.00200 = C(35) TO C(33) 
VIBR .0, 0.00200 = BR(3) TO C(33) 
VIBR .0, 0.00200 = BR(3) TO C(35) 
VIBR .0, 0.00100 = C(35) TO C(36) 
VIBR .0, 0.00200 = C(36) TO C(34) 
VIBR .0, 0.00100 = C(36) TO C(37) 
VIBR .0, 0.00200 = C(37) TO C(35) 
VIBR .0, 0.00200 = N(32) TO C(36) 
VIBR .0, 0.00100 = O(41) TO C(42) 
VIBR .0, 0.00200 = C(42) TO C(2) 
VIBR .0, 0.00100 = C(42) TO C(43) 
VIBR .0, 0.00200 = C(43) TO O(41) 
VIBR .0, 0.00100 = C(43) TO C(44) 
VIBR .0, 0.00200 = C(44) TO C(42) 
VIBR .0, 0.00100 = C(44) TO C(45) 
VIBR .0, 0.00200 = C(45) TO C(43) 
VIBR .0, 0.00100 = C(45) TO C(46) 
VIBR .0, 0.00200 = C(46) TO C(44) 
VIBR .0, 0.00100 = C(47) TO C(46) 
VIBR .0, 0.00100 = O(51) TO C(52) 
VIBR .0, 0.00200 = C(52) TO C(4) 
VIBR .0, 0.00100 = C(52) TO C(53) 
VIBR .0, 0.00200 = C(53) TO O(51) 
VIBR .0, 0.00100 = C(53) TO C(54) 
VIBR .0, 0.00200 = C(54) TO C(52) 
VIBR .0, 0.00100 = C(54) TO C(55) 
VIBR .0, 0.00200 = C(55) TO C(53) 
VIBR .0, 0.00100 = C(55) TO C(56) 
VIBR .0, 0.00200 = C(56) TO C(54) 
VIBR .0, 0.00100 = C(56) TO C(57) 
VIBR .0, 0.00200 = C(57) TO C(55) 
VIBR .0, 0.00100 = O(61) TO C(62) 
VIBR .0, 0.00200 = C(62) TO C(6) 
VIBR .0, 0.00100 = C(62) TO C(63) 
VIBR .0, 0.00200 = C(63) TO O(61) 
VIBR .0, 0.00100 = C(63) TO C(64) 
VIBR .0, 0.00200 = C(64) TO C(62) 
VIBR .0, 0.00100 = C(64) TO C(65) 
VIBR .0, 0.00200 = C(65) TO C(63) 
VIBR .0, 0.00100 = C(65) TO C(66) 
VIBR .0, 0.00200 = C(66) TO C(64) 
VIBR .0, 0.00100 = C(66) TO C(67) 
VIBR .0, 0.00200 = C(67) TO C(65) 
VIBR .0, 0.00200 = C(47) TO C(45) 
VIBR .0, 0.00200 = N(22) TO C(26) 
VIBR .0, 0.00100 = C(123) TO C(124) 
VIBR .0, 0.00200 = C(124) TO N(22) 
VIBR .0, 0.00100 = C(124) TO C(125) 
VIBR .0, 0.00200 = C(125) TO C(123) 
VIBR .0, 0.00100 = C(125) TO C(126) 
VIBR .0, 0.00200 = C(126) TO C(124) 
VIBR .0, 0.00100 = C(126) TO C(127) 
VIBR .0, 0.00100 = C(126) TO BR(102) 
VIBR .0, 0.00200 = C(127) TO C(125) 
VIBR .0, 0.00200 = BR(102) TO C(125) 
VIBR .0, 0.00200 = BR(102) TO C(127) 
VIBR .0, 0.00200 = N(22) TO C(126) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.02000 = C(1) TO C(2) 
U(IJ) .0, 0.02000 = C(1) TO C(6) 
U(IJ) .0, 0.02000 = C(1) TO C(11) 
U(IJ) .0, 0.02000 = C(2) TO C(3) 
U(IJ) .0, 0.02000 = C(2) TO O(41) 
U(IJ) .0, 0.02000 = C(3) TO C(4) 
U(IJ) .0, 0.02000 = C(3) TO C(21) 
U(IJ) .0, 0.02000 = C(4) TO C(5) 
U(IJ) .0, 0.02000 = C(4) TO O(51) 
U(IJ) .0, 0.02000 = C(5) TO C(6) 
U(IJ) .0, 0.02000 = C(5) TO C(31) 
U(IJ) .0, 0.02000 = C(6) TO O(61) 
U(IJ) .0, 0.02000 = C(11) TO N(12) 
U(IJ) .0, 0.02000 = N(12) TO C(13) 
U(IJ) .0, 0.02000 = N(12) TO C(17) 
U(IJ) .0, 0.02000 = C(13) TO C(14) 
U(IJ) .0, 0.02000 = C(14) TO C(15) 
U(IJ) .0, 0.04000 = C(14) TO BR(1) 
U(IJ) .0, 0.02000 = C(15) TO C(16) 
U(IJ) .0, 0.02000 = C(16) TO C(17) 
U(IJ) .0, 0.02000 = C(21) TO N(22) 
U(IJ) .0, 0.02000 = C(23) TO C(24) 
U(IJ) .0, 0.02000 = C(24) TO C(25) 
U(IJ) .0, 0.04000 = C(24) TO BR(2) 
U(IJ) .0, 0.02000 = C(25) TO C(26) 
U(IJ) .0, 0.02000 = C(26) TO C(27) 
U(IJ) .0, 0.02000 = C(31) TO N(32) 
U(IJ) .0, 0.02000 = N(32) TO C(33) 
U(IJ) .0, 0.02000 = N(32) TO C(37) 
U(IJ) .0, 0.02000 = C(33) TO C(34) 
U(IJ) .0, 0.02000 = C(34) TO C(35) 
U(IJ) .0, 0.04000 = C(34) TO BR(3) 
U(IJ) .0, 0.02000 = C(35) TO C(36) 
U(IJ) .0, 0.02000 = C(36) TO C(37) 
U(IJ) .0, 0.02000 = O(41) TO C(42) 
U(IJ) .0, 0.02000 = C(42) TO C(43) 
U(IJ) .0, 0.02000 = C(43) TO C(44) 
U(IJ) .0, 0.02000 = C(44) TO C(45) 
U(IJ) .0, 0.02000 = C(45) TO C(46) 
U(IJ) .0, 0.04000 = C(47) TO C(46) 
U(IJ) .0, 0.02000 = O(51) TO C(52) 
U(IJ) .0, 0.02000 = C(52) TO C(53) 
U(IJ) .0, 0.02000 = C(53) TO C(54) 
U(IJ) .0, 0.02000 = C(54) TO C(55) 
U(IJ) .0, 0.02000 = C(55) TO C(56) 
U(IJ) .0, 0.04000 = C(56) TO C(57) 
U(IJ) .0, 0.02000 = O(61) TO C(62) 
U(IJ) .0, 0.02000 = C(62) TO C(63) 
U(IJ) .0, 0.02000 = C(63) TO C(64) 
U(IJ) .0, 0.02000 = C(64) TO C(65) 
U(IJ) .0, 0.02000 = C(65) TO C(66) 
U(IJ) .0, 0.04000 = C(66) TO C(67) 
U(IJ) .0, 0.02000 = C(123) TO C(124) 
U(IJ) .0, 0.02000 = C(124) TO C(125) 
U(IJ) .0, 0.02000 = C(125) TO C(126) 
U(IJ) .0, 0.02000 = C(126) TO C(127) 
U(IJ) .0, 0.04000 = C(126) TO BR(102) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_cod_data_source_file            d0ce00241k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4748(4)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7240174
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)