#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342916.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_4342916
loop_
_publ_author_name
'Benmansour, Samia'
'Vallés-García, Cristina'
'Gómez-Claramunt, Patricia'
'Mínguez Espallargas, Guillermo'
'Gómez-García, Carlos J'
_publ_section_title
;
 2D and 3D Anilato-Based Heterometallic M(I)M(III) Lattices: The Missing
 Link.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5410
_journal_page_last               5418
_journal_paper_doi               10.1021/acs.inorgchem.5b00451
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C44 H60 Br6 Cr N2 Na O12'
_chemical_formula_weight         1363.39
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4250(9)
_cell_length_b                   22.4250(9)
_cell_length_c                   22.4250(9)
_cell_measurement_reflns_used    14157
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0358
_cell_measurement_theta_min      2.8652
_cell_volume                     11277.1(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1582
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            148006
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    4.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5432
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0884P)²+40.7059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                1381
_reflns_number_total             1679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00451_si_005.cif
_cod_data_source_block           pgc69cc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342914--4342917.cif.
;
_cod_original_sg_symbol_H-M      I-43d
_cod_database_code               4342916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0.60353(8) 0.39647(8) -0.10353(8) 0.0415(7) Uani 0.50 3 d SP
Na1 Na 0.60353(8) 0.39647(8) -0.10353(8) 0.0415(7) Uani 0.50 3 d SP
C1 C 0.7120(4) 0.4173(4) 0.0522(5) 0.065(3) Uani 1 1 d .
Br1 Br 0.66427(5) 0.42066(5) 0.12080(5) 0.0828(5) Uani 1 1 d .
C2 C 0.6850(4) 0.4160(3) -0.0029(4) 0.050(2) Uani 1 1 d .
O2 O 0.6298(3) 0.4156(2) -0.0124(3) 0.0617(16) Uani 1 1 d .
C3 C 0.7260(4) 0.4152(4) -0.0598(5) 0.057(2) Uani 1 1 d .
O3 O 0.6976(3) 0.4112(3) -0.1083(3) 0.0660(16) Uani 1 1 d .
N11 N 0.7644(3) 0.2644(3) 0.2356(3) 0.065(4) Uani 1 3 d S
C11 C 0.8035(5) 0.3035(5) 0.1965(5) 0.073(5) Uani 1 3 d S
H11A H 0.7825 0.3408 0.1876 0.088 Uiso 0.33 1 calc PR
H11B H 0.8124 0.2825 0.1592 0.088 Uiso 0.33 1 calc PR
H11C H 0.8408 0.3124 0.2175 0.088 Uiso 0.33 1 calc PR
C21 C 0.7006(5) 0.2658(4) 0.2146(5) 0.073(3) Uani 1 1 d .
H21A H 0.6827 0.3042 0.2270 0.087 Uiso 1 1 calc R
H21B H 0.6785 0.2336 0.2352 0.087 Uiso 1 1 calc R
C22 C 0.6913(5) 0.2585(5) 0.1478(5) 0.073(3) Uani 1 1 d .
H22A H 0.7094 0.2927 0.1266 0.087 Uiso 1 1 calc R
H22B H 0.7111 0.2216 0.1340 0.087 Uiso 1 1 calc R
C23 C 0.6253(5) 0.2555(6) 0.1337(5) 0.082(3) Uani 1 1 d .
H23A H 0.6087 0.2196 0.1532 0.099 Uiso 1 1 calc R
H23B H 0.6057 0.2906 0.1518 0.099 Uiso 1 1 calc R
C24 C 0.6094(8) 0.2535(7) 0.0697(6) 0.129(6) Uani 1 1 d .
H24A H 0.6174 0.2924 0.0515 0.154 Uiso 1 1 calc R
H24B H 0.5669 0.2440 0.0655 0.154 Uiso 1 1 calc R
H24C H 0.6332 0.2228 0.0497 0.154 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cr1 O3 96.4(3) 10_655 .
O3 Cr1 O3 96.4(3) 10_655 7_564
O3 Cr1 O3 96.4(3) . 7_564
O3 Cr1 O2 168.9(2) 10_655 .
O3 Cr1 O2 75.4(2) . .
O3 Cr1 O2 92.1(2) 7_564 .
O3 Cr1 O2 92.1(2) 10_655 7_564
O3 Cr1 O2 168.9(2) . 7_564
O3 Cr1 O2 75.4(2) 7_564 7_564
O2 Cr1 O2 97.1(2) . 7_564
O3 Cr1 O2 75.4(2) 10_655 10_655
O3 Cr1 O2 92.1(2) . 10_655
O3 Cr1 O2 168.9(2) 7_564 10_655
O2 Cr1 O2 97.1(2) . 10_655
O2 Cr1 O2 97.1(2) 7_564 10_655
C2 C1 C3 123.0(8) . 27_644
C2 C1 Br1 119.1(7) . .
C3 C1 Br1 117.9(8) 27_644 .
O2 C2 C1 125.8(8) . .
O2 C2 C3 116.1(8) . .
C1 C2 C3 118.1(8) . .
C2 O2 Cr1 115.3(5) . .
O3 C3 C1 127.4(9) . 27_644
O3 C3 C2 113.8(8) . .
C1 C3 C2 118.7(9) 27_644 .
C3 O3 Cr1 117.7(6) . .
C21 N11 C21 108.1(6) 11_556 8_645
C21 N11 C21 108.1(6) 11_556 .
C21 N11 C21 108.1(6) 8_645 .
C21 N11 C11 110.8(6) 11_556 .
C21 N11 C11 110.8(6) 8_645 .
C21 N11 C11 110.8(6) . .
N11 C11 H11A 109.5 . .
N11 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N11 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N11 C21 C22 115.9(9) . .
N11 C21 H21A 108.3 . .
C22 C21 H21A 108.3 . .
N11 C21 H21B 108.3 . .
C22 C21 H21B 108.3 . .
H21A C21 H21B 107.4 . .
C23 C22 C21 110.2(9) . .
C23 C22 H22A 109.6 . .
C21 C22 H22A 109.6 . .
C23 C22 H22B 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C24 C23 C22 116.1(12) . .
C24 C23 H23A 108.3 . .
C22 C23 H23A 108.3 . .
C24 C23 H23B 108.3 . .
C22 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O3 2.138(7) 10_655
Cr1 O3 2.138(7) .
Cr1 O3 2.138(7) 7_564
Cr1 O2 2.170(7) .
Cr1 O2 2.170(7) 7_564
Cr1 O2 2.170(7) 10_655
C1 C2 1.377(13) .
C1 C3 1.402(13) 27_644
C1 Br1 1.876(8) .
C2 O2 1.256(10) .
C2 C3 1.572(12) .
C3 O3 1.263(11) .
C3 C1 1.402(13) 27_644
N11 C21 1.507(12) 11_556
N11 C21 1.507(12) 8_645
N11 C21 1.507(12) .
N11 C11 1.52(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C21 C22 1.519(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.514(16) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.480(15) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
