#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/42/7034267.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_7034267
loop_
_publ_author_name
'Mączka, Mirosław'
'Bondzior, Bartosz'
'Dereń, Przemysław'
'Sieradzki, Adam'
'Trzmiel, Justyna'
'Pietraszko, Adam'
'Hanuza, J.'
_publ_section_title
;
 Synthesis and characterization of [(CH3)2NH2][Na0.5Cr0.5(HCOO)3]: a rare
 example of luminescent metal-organic frameworks based on Cr(iii) ions.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6871
_journal_page_last               6879
_journal_paper_doi               10.1039/c5dt00060b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C5 H11 Cr0.5 N Na0.5 O6'
_chemical_formula_weight         218.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-07 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.3121(12)
_cell_length_b                   8.3121(12)
_cell_length_c                   22.778(5)
_cell_measurement_temperature    115(2)
_cell_volume                     1362.9(4)
_computing_cell_refinement       'CRYSALIS V.171.33.42'
_computing_data_collection       'CRYSALIS V.171.33.42'
_computing_data_reduction        'CRYSALIS V.171.33.42'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4546
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  1.1226
_exptl_absorpt_correction_T_min  0.8921
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CRYSALIS V.171.33.42'
_exptl_crystal_colour            DARK
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       CUBIC
_exptl_crystal_F_000             681
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                547
_reflns_number_total             830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00060b2.cif
_cod_data_source_block           r-3p115
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'HEXAGONAL' changed to 'hexagonal'
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.

'_exptl_absorpt_correction_type' value 'ANALYTICAL' changed to
'analytical' 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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 7034266--7034267.cif.
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C5 H11 Cr0.50 N Na0.50 O6'
_cod_database_code               7034267
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.3333 0.6667 0.6667 0.02285(11) Uani 1 6 d S
Na1 Na 0.6667 0.3333 0.8333 0.0254(3) Uani 1 6 d S
O1 O 0.89650(13) 0.57304(13) 0.77190(4) 0.0432(3) Uani 1 1 d .
C1 C 0.3333 0.6667 0.47934(12) 0.0815(12) Uani 1 3 d S
C2 C 0.3333 0.6667 0.37144(9) 0.0363(6) Uani 1 3 d S
N1 N 0.2561(4) 0.5980(4) 0.42857(12) 0.0310(10) Uani 0.33 1 d P
O2 O 0.14890(11) 0.68823(11) 0.71597(3) 0.0275(3) Uani 1 1 d .
C0 C 1.00821(16) 0.55434(17) 0.74127(5) 0.0298(4) Uani 1 1 d .
H0 H 1.0115 0.4423 0.7628 0.050 Uiso 1 1 d .
H1A H 0.2524 0.5921 0.5090 0.050 Uiso 0.33 1 d P
H1B H 0.3614 0.7865 0.4805 0.050 Uiso 0.33 1 d P
H1C H 0.4472 0.6587 0.4827 0.050 Uiso 0.33 1 d P
H2A H 0.2509 0.5906 0.3405 0.050 Uiso 0.33 1 d P
H2B H 0.4503 0.6795 0.3655 0.050 Uiso 0.33 1 d P
H2C H 0.3434 0.7875 0.3676 0.050 Uiso 0.33 1 d P
H1D H 0.1418 0.5723 0.4279 0.050 Uiso 0.33 1 d P
H1E H 0.2421 0.4730 0.4261 0.050 Uiso 0.33 1 d P
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'
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
O2 Cr1 O2 180.0 13_566 .
O2 Cr1 O2 89.01(4) 13_566 3_565
O2 Cr1 O2 90.99(4) . 3_565
O2 Cr1 O2 90.99(4) 13_566 14_456
O2 Cr1 O2 89.01(4) . 14_456
O2 Cr1 O2 89.01(4) 3_565 14_456
O2 Cr1 O2 89.01(4) 13_566 2_665
O2 Cr1 O2 90.99(4) . 2_665
O2 Cr1 O2 90.99(4) 3_565 2_665
O2 Cr1 O2 180.00(5) 14_456 2_665
O2 Cr1 O2 90.99(4) 13_566 15_556
O2 Cr1 O2 89.01(4) . 15_556
O2 Cr1 O2 180.0 3_565 15_556
O2 Cr1 O2 90.99(4) 14_456 15_556
O2 Cr1 O2 89.01(4) 2_665 15_556
O2 Cr1 C0 20.72(4) 13_566 13_666
O2 Cr1 C0 159.28(4) . 13_666
O2 Cr1 C0 77.22(4) 3_565 13_666
O2 Cr1 C0 74.00(4) 14_456 13_666
O2 Cr1 C0 106.00(4) 2_665 13_666
O2 Cr1 C0 102.78(4) 15_556 13_666
O2 Cr1 C0 74.00(4) 13_566 15_446
O2 Cr1 C0 106.00(4) . 15_446
O2 Cr1 C0 159.28(4) 3_565 15_446
O2 Cr1 C0 102.78(4) 14_456 15_446
O2 Cr1 C0 77.22(4) 2_665 15_446
O2 Cr1 C0 20.72(4) 15_556 15_446
C0 Cr1 C0 89.59(3) 13_666 15_446
O2 Cr1 C0 106.00(4) 13_566 3_675
O2 Cr1 C0 74.00(4) . 3_675
O2 Cr1 C0 20.72(4) 3_565 3_675
O2 Cr1 C0 77.22(4) 14_456 3_675
O2 Cr1 C0 102.78(4) 2_665 3_675
O2 Cr1 C0 159.28(4) 15_556 3_675
C0 Cr1 C0 90.42(3) 13_666 3_675
C0 Cr1 C0 180.00(4) 15_446 3_675
O2 Cr1 C0 159.28(4) 13_566 1_455
O2 Cr1 C0 20.72(4) . 1_455
O2 Cr1 C0 102.78(4) 3_565 1_455
O2 Cr1 C0 106.00(4) 14_456 1_455
O2 Cr1 C0 74.00(4) 2_665 1_455
O2 Cr1 C0 77.22(4) 15_556 1_455
C0 Cr1 C0 180.0 13_666 1_455
C0 Cr1 C0 90.42(3) 15_446 1_455
C0 Cr1 C0 89.58(3) 3_675 1_455
O2 Cr1 C0 102.78(4) 13_566 14_466
O2 Cr1 C0 77.22(4) . 14_466
O2 Cr1 C0 106.00(4) 3_565 14_466
O2 Cr1 C0 20.72(4) 14_456 14_466
O2 Cr1 C0 159.28(4) 2_665 14_466
O2 Cr1 C0 74.00(4) 15_556 14_466
C0 Cr1 C0 89.58(3) 13_666 14_466
C0 Cr1 C0 89.58(3) 15_446 14_466
C0 Cr1 C0 90.42(3) 3_675 14_466
C0 Cr1 C0 90.42(3) 1_455 14_466
O2 Cr1 C0 77.22(4) 13_566 2_655
O2 Cr1 C0 102.78(4) . 2_655
O2 Cr1 C0 74.00(4) 3_565 2_655
O2 Cr1 C0 159.28(4) 14_456 2_655
O2 Cr1 C0 20.72(4) 2_665 2_655
O2 Cr1 C0 106.00(4) 15_556 2_655
C0 Cr1 C0 90.42(3) 13_666 2_655
C0 Cr1 C0 90.42(3) 15_446 2_655
C0 Cr1 C0 89.58(3) 3_675 2_655
C0 Cr1 C0 89.58(3) 1_455 2_655
C0 Cr1 C0 180.00(4) 14_466 2_655
O1 Na1 O1 89.49(3) 18_546 16_656
O1 Na1 O1 89.49(3) 18_546 17_556
O1 Na1 O1 89.49(3) 16_656 17_556
O1 Na1 O1 179.999(1) 18_546 3_665
O1 Na1 O1 90.51(3) 16_656 3_665
O1 Na1 O1 90.51(3) 17_556 3_665
O1 Na1 O1 90.51(3) 18_546 .
O1 Na1 O1 179.999(1) 16_656 .
O1 Na1 O1 90.51(3) 17_556 .
O1 Na1 O1 89.49(3) 3_665 .
O1 Na1 O1 90.51(3) 18_546 2_655
O1 Na1 O1 90.51(3) 16_656 2_655
O1 Na1 O1 180.00(6) 17_556 2_655
O1 Na1 O1 89.49(3) 3_665 2_655
O1 Na1 O1 89.49(3) . 2_655
C0 O1 Na1 124.21(9) . .
N1 C1 N1 47.6(2) . 3_565
N1 C1 N1 47.6(2) . 2_665
N1 C1 N1 47.6(2) 3_565 2_665
N1 C1 H1A 108.4 . .
N1 C1 H1A 143.9 3_565 .
N1 C1 H1A 142.3 2_665 .
N1 C1 H1B 107.9 . .
N1 C1 H1B 64.1 3_565 .
N1 C1 H1B 101.9 2_665 .
H1A C1 H1B 114.5 . .
N1 C1 H1C 108.5 . .
N1 C1 H1C 106.5 3_565 .
N1 C1 H1C 66.7 2_665 .
H1A C1 H1C 107.2 . .
H1B C1 H1C 110.2 . .
N1 C2 N1 43.10(18) 3_565 2_665
N1 C2 N1 43.10(18) 3_565 .
N1 C2 N1 43.10(18) 2_665 .
N1 C2 H2A 144.5 3_565 .
N1 C2 H2A 142.9 2_665 .
N1 C2 H2A 111.8 . .
N1 C2 H2B 105.3 3_565 .
N1 C2 H2B 73.8 2_665 .
N1 C2 H2B 114.2 . .
H2A C2 H2B 109.0 . .
N1 C2 H2C 70.1 3_565 .
N1 C2 H2C 107.6 2_665 .
N1 C2 H2C 106.4 . .
H2A C2 H2C 106.1 . .
H2B C2 H2C 108.9 . .
N1 N1 N1 60.000(2) 2_665 3_565
N1 N1 C1 66.18(10) 2_665 .
N1 N1 C1 66.18(10) 3_565 .
N1 N1 C2 68.45(9) 2_665 .
N1 N1 C2 68.45(9) 3_565 .
C1 N1 C2 127.1(2) . .
N1 N1 H1D 168.1 2_665 .
N1 N1 H1D 108.1 3_565 .
C1 N1 H1D 111.2 . .
C2 N1 H1D 107.5 . .
N1 N1 H1E 90.1 2_665 .
N1 N1 H1E 149.9 3_565 .
C1 N1 H1E 106.5 . .
C2 N1 H1E 99.3 . .
H1D N1 H1E 101.7 . .
C0 O2 Cr1 126.10(9) 1_455 .
O1 C0 O2 124.35(13) . 1_655
O1 C0 Cr1 157.53(9) . 1_655
O2 C0 Cr1 33.18(6) 1_655 1_655
O1 C0 H0 101.5 . .
O2 C0 H0 123.8 1_655 .
Cr1 C0 H0 97.1 1_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O2 1.9794(10) 13_566
Cr1 O2 1.9794(10) .
Cr1 O2 1.9794(10) 3_565
Cr1 O2 1.9794(10) 14_456
Cr1 O2 1.9794(9) 2_665
Cr1 O2 1.9794(10) 15_556
Cr1 C0 2.9222(13) 13_666
Cr1 C0 2.9222(13) 15_446
Cr1 C0 2.9222(13) 3_675
Cr1 C0 2.9222(13) 1_455
Cr1 C0 2.9222(13) 14_466
Cr1 C0 2.9222(13) 2_655
Na1 O1 2.4022(9) 18_546
Na1 O1 2.4023(9) 16_656
Na1 O1 2.4023(9) 17_556
Na1 O1 2.4023(9) 3_665
Na1 O1 2.4023(9) .
Na1 O1 2.4023(9) 2_655
O1 C0 1.2318(18) .
C1 N1 1.307(4) .
C1 N1 1.307(4) 3_565
C1 N1 1.307(4) 2_665
C1 H1A 0.9360 .
C1 H1B 0.9027 .
C1 H1C 0.9844 .
C2 N1 1.437(3) 3_565
C2 N1 1.437(3) 2_665
C2 N1 1.437(3) .
C2 H2A 0.9653 .
C2 H2B 0.9339 .
C2 H2C 0.9691 .
N1 N1 1.056(4) 2_665
N1 N1 1.056(4) 3_565
N1 H1D 0.8638 .
N1 H1E 0.9870 .
O2 C0 1.2794(13) 1_455
C0 O2 1.2794(12) 1_655
C0 Cr1 2.9222(13) 1_655
C0 H0 1.0648 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C0 H0 O1 1.06 2.81 3.4350(16) 117.7 3_665
C0 H0 N1 1.06 3.02 3.995(3) 152.1 6
C1 H1A O1 0.94 2.95 3.8027(17) 152.7 15_446
C1 H1A O2 0.94 2.66 3.541(3) 157.9 15_556
C1 H1B O1 0.90 3.12 3.8027(17) 133.7 14_466
C1 H1C O1 0.98 2.98 3.8027(17) 142.0 13_666
C2 H2A O1 0.97 2.87 3.804(2) 163.0 10_666
C2 H2B O1 0.93 3.07 3.5525(14) 113.9 8_654
C2 H2B O2 0.93 2.87 3.3941(12) 117.0 7_544
C2 H2C O2 0.97 2.70 3.3941(12) 128.7 8_664
N1 H1D O1 0.86 2.40 3.036(4) 130.7 9_564
N1 H1D O2 0.86 2.29 3.094(4) 154.2 9_454
N1 H1E O1 0.99 1.91 2.884(4) 167.8 7_444
N1 H1E O2 0.99 2.81 3.537(4) 131.1 7_544
