#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:54:06 +0300 (Sat, 06 May 2017) $
#$Revision: 196377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/80/7228066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7228066
loop_
_publ_author_name
'Morshedi, Mahbod'
'White, Nicholas G.'
_publ_section_title
;
 Mixed halide/oxoanion-templated frameworks
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2367
_journal_paper_doi               10.1039/C7CE00265C
_journal_volume                  19
_journal_year                    2017
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C29 H32 N8, 4(Br)'
_chemical_formula_sum            'C29 H32 Br4 N8'
_chemical_formula_weight         812.24
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-02-06 deposited with the CCDC.
2017-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8782(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3818(3)
_cell_length_b                   7.12090(10)
_cell_length_c                   21.9744(4)
_cell_measurement_reflns_used    10501
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.4
_cell_measurement_theta_min      3.70
_cell_volume                     2082.94(7)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'CrysAlisPro, (Agilent, 2011'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23995
_diffrn_reflns_theta_full        72.829
_diffrn_reflns_theta_max         74.315
_diffrn_reflns_theta_min         3.707
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.917
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9495
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.0009567
_refine_ls_shift/su_mean         0.0000443
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.196E+04 0.329E+04 0.203E+04 852. 196. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1014
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1014
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                3849
_reflns_number_total             4221
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.87
_oxford_diffrn_Wilson_scale      0.11
_oxford_refine_ls_r_factor_ref   0.0417
_oxford_refine_ls_scale          3.15(3)
_oxford_reflns_number_all        4221
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7ce00265c2.cif
_cod_data_source_block           1Br
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7228063--7228067.cif.
;
_cod_original_cell_volume        2082.94(4)
_cod_original_sg_symbol_H-M      'P 2/n '
_cod_database_code               7228066
_iucr_refine_instructions_details_constraints
;
#
# Punched on 23/10/16 at 20:14:50
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT N    (    1 ,X'S,U'S)  UNTIL BR   (    3 ) 
CONT H    (   12 ,X'S)  UNTIL H    (  121 ) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
END        
;
_iucr_refine_instructions_details_restraints
;                                                                     
#
# Punched on 23/10/16 at 20:14:50
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 1) TO H(12) 
CONT N ( 1) TO H(23) 
REST 0.042, 0.002 = H(12,U[ISO]) 
REST 0.042, 0.002 = H(23,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(3) TO N ( 1) TO H(12) 
CONT C(3) TO N ( 1) TO H(23) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 2) TO H(22) 
CONT N ( 2) TO H(21) 
REST 0.047, 0.002 = H(22,U[ISO]) 
REST 0.047, 0.002 = H(21,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(3) TO N ( 2) TO H(22) 
CONT C(3) TO N ( 2) TO H(21) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 11) TO H(112) 
CONT N ( 11) TO H(111) 
REST 0.042, 0.002 = H(112,U[ISO]) 
REST 0.042, 0.002 = H(111,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(13) TO N ( 11) TO H(112) 
CONT C(13) TO N ( 11) TO H(111) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 12) TO H(122) 
CONT N ( 12) TO H(121) 
REST 0.041, 0.002 = H(122,U[ISO]) 
REST 0.041, 0.002 = H(121,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(13) TO N ( 12) TO H(122) 
CONT C(13) TO N ( 12) TO H(121) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y,z+1/2
-x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N1 N 0.91667(18) -0.5699(4) 0.54902(11) 0.0347 1.0000 Uani D .
N2 N 0.74831(19) -0.5844(4) 0.52064(11) 0.0389 1.0000 Uani D .
C3 C 0.8250(2) -0.5149(4) 0.55503(12) 0.0272 1.0000 Uani D .
C4 C 0.80706(18) -0.3759(4) 0.60317(10) 0.0226 1.0000 Uani . .
C5 C 0.87765(18) -0.2408(4) 0.62198(11) 0.0243 1.0000 Uani . .
C6 C 0.86103(18) -0.1142(3) 0.66828(10) 0.0219 1.0000 Uani . .
C7 C 0.77240(17) -0.1203(3) 0.69667(10) 0.0193 1.0000 Uani . .
C8 C 0.70167(17) -0.2578(3) 0.67764(10) 0.0214 1.0000 Uani . .
C9 C 0.71760(18) -0.3832(3) 0.63120(10) 0.0224 1.0000 Uani . .
C10 C 0.7500 0.0109(4) 0.7500 0.0184 1.0000 Uani S T
N11 N 0.40745(19) 0.6070(4) 0.62999(10) 0.0353 1.0000 Uani D .
N12 N 0.37701(19) 0.6198(4) 0.73009(10) 0.0344 1.0000 Uani D .
C13 C 0.42553(19) 0.5482(4) 0.68662(11) 0.0271 1.0000 Uani D .
C14 C 0.50405(17) 0.4046(4) 0.70231(10) 0.0224 1.0000 Uani . .
C15 C 0.52685(18) 0.2707(4) 0.65971(10) 0.0253 1.0000 Uani . .
C16 C 0.60428(18) 0.1406(4) 0.67426(10) 0.0239 1.0000 Uani . .
C17 C 0.66031(16) 0.1432(3) 0.73141(10) 0.0187 1.0000 Uani . .
C18 C 0.63656(17) 0.2794(3) 0.77320(10) 0.0223 1.0000 Uani . .
C19 C 0.55987(18) 0.4072(4) 0.75981(11) 0.0231 1.0000 Uani . .
Br1 Br 0.5000 0.5000 0.5000 0.0358 1.0000 Uani S .
Br2 Br 0.86304(2) -0.52965(5) 0.375527(13) 0.0361 1.0000 Uani . .
Br3 Br 1.0000 0.0000 0.5000 0.1014 1.0000 Uani S .
H51 H 0.9380 -0.2354 0.6045 0.0301 1.0000 Uiso R .
H61 H 0.9122 -0.0286 0.6802 0.0278 1.0000 Uiso R .
H81 H 0.6404 -0.2672 0.6952 0.0259 1.0000 Uiso R .
H91 H 0.6679 -0.4748 0.6186 0.0272 1.0000 Uiso R .
H151 H 0.4912 0.2658 0.6203 0.0311 1.0000 Uiso R .
H161 H 0.6212 0.0515 0.6447 0.0275 1.0000 Uiso R .
H181 H 0.6720 0.2845 0.8126 0.0268 1.0000 Uiso R .
H191 H 0.5431 0.4989 0.7888 0.0276 1.0000 Uiso R .
H12 H 0.9655(16) -0.541(5) 0.5752(12) 0.0412 1.0000 Uiso D .
H112 H 0.443(2) 0.568(5) 0.6026(10) 0.0411 1.0000 Uiso D .
H122 H 0.381(2) 0.571(4) 0.7656(9) 0.0411 1.0000 Uiso D .
H111 H 0.358(2) 0.682(4) 0.6195(11) 0.0416 1.0000 Uiso D .
H22 H 0.7581(18) -0.666(4) 0.4930(13) 0.0464 1.0000 Uiso D .
H23 H 0.9285(17) -0.655(4) 0.5217(13) 0.0415 1.0000 Uiso D .
H21 H 0.6907(15) -0.533(4) 0.5211(15) 0.0457 1.0000 Uiso D .
H121 H 0.332(2) 0.707(4) 0.7235(11) 0.0419 1.0000 Uiso D .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 . N1 H12 . 121.6(16) no
C3 . N1 H23 . 120.8(15) no
H12 . N1 H23 . 117(2) no
C3 . N2 H22 . 119.7(16) no
C3 . N2 H21 . 119.3(16) no
H22 . N2 H21 . 120(2) no
N2 . C3 N1 . 121.2(3) yes
N2 . C3 C4 . 119.2(2) yes
N1 . C3 C4 . 119.6(2) yes
C3 . C4 C5 . 121.4(2) yes
C3 . C4 C9 . 119.7(2) yes
C5 . C4 C9 . 118.9(2) yes
C4 . C5 C6 . 120.9(2) yes
C4 . C5 H51 . 120.0 no
C6 . C5 H51 . 119.1 no
C5 . C6 C7 . 120.8(2) yes
C5 . C6 H61 . 117.3 no
C7 . C6 H61 . 121.8 no
C6 . C7 C8 . 118.0(2) yes
C6 . C7 C10 . 123.87(19) yes
C8 . C7 C10 . 118.11(18) yes
C7 . C8 C9 . 121.4(2) yes
C7 . C8 H81 . 121.2 no
C9 . C8 H81 . 117.4 no
C4 . C9 C8 . 120.1(2) yes
C4 . C9 H91 . 120.0 no
C8 . C9 H91 . 120.0 no
C17 4_656 C10 C7 . 111.17(11) yes
C17 4_656 C10 C7 4_656 111.82(11) yes
C7 . C10 C7 4_656 106.0(2) yes
C17 4_656 C10 C17 . 105.0(2) yes
C7 . C10 C17 . 111.82(11) yes
C7 4_656 C10 C17 . 111.17(11) yes
C13 . N11 H112 . 120.6(16) no
C13 . N11 H111 . 121.0(15) no
H112 . N11 H111 . 118(2) no
C13 . N12 H122 . 121.6(16) no
C13 . N12 H121 . 122.8(15) no
H122 . N12 H121 . 115(2) no
N12 . C13 N11 . 120.7(2) yes
N12 . C13 C14 . 119.4(2) yes
N11 . C13 C14 . 119.9(2) yes
C13 . C14 C15 . 121.0(2) yes
C13 . C14 C19 . 120.1(2) yes
C15 . C14 C19 . 118.8(2) yes
C14 . C15 C16 . 120.5(2) yes
C14 . C15 H151 . 121.0 no
C16 . C15 H151 . 118.5 no
C15 . C16 C17 . 120.9(2) yes
C15 . C16 H161 . 120.4 no
C17 . C16 H161 . 118.7 no
C10 . C17 C16 . 124.10(19) yes
C10 . C17 C18 . 118.20(19) yes
C16 . C17 C18 . 117.6(2) yes
C17 . C18 C19 . 122.2(2) yes
C17 . C18 H181 . 120.2 no
C19 . C18 H181 . 117.6 no
C14 . C19 C18 . 120.0(2) yes
C14 . C19 H191 . 118.0 no
C18 . C19 H191 . 122.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C3 . 1.307(4) yes
N1 H12 . 0.850(18) no
N1 H23 . 0.880(18) no
N2 C3 . 1.308(4) yes
N2 H22 . 0.860(18) no
N2 H21 . 0.853(18) no
C3 C4 . 1.487(3) yes
C4 C5 . 1.382(4) yes
C4 C9 . 1.402(3) yes
C5 C6 . 1.394(3) yes
C5 H51 . 0.930 no
C6 C7 . 1.396(3) yes
C6 H61 . 0.934 no
C7 C8 . 1.396(3) yes
C7 C10 . 1.552(3) yes
C8 C9 . 1.389(3) yes
C8 H81 . 0.945 no
C9 H91 . 0.952 no
C10 C17 4_656 1.547(3) yes
C10 C17 . 1.547(3) yes
N11 C13 . 1.312(3) yes
N11 H112 . 0.848(18) no
N11 H111 . 0.860(18) no
N12 C13 . 1.312(3) yes
N12 H122 . 0.851(18) no
N12 H121 . 0.863(18) no
C13 C14 . 1.481(3) yes
C14 C15 . 1.392(3) yes
C14 C19 . 1.401(3) yes
C15 C16 . 1.402(3) yes
C15 H151 . 0.945 no
C16 C17 . 1.395(3) yes
C16 H161 . 0.952 no
C17 C18 . 1.395(3) yes
C18 C19 . 1.381(3) yes
C18 H181 . 0.944 no
C19 H191 . 0.955 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C16 H161 C8 120.65(7) 0.952 2.525 3.120(3) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 -0.001 0.003 685 172 ' '
