Synthesis and characterization of [(CH3)2NH2][Na0.5Cr0.5(HCOO)3]: a rare example of luminescent metal-organic frameworks based on Cr(iii) ions.
Mączka, Mirosław; Bondzior, Bartosz; Dereń, Przemysław; Sieradzki, Adam; Trzmiel, Justyna; Pietraszko, Adam; Hanuza, J.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6871–6879; doi:10.1039/c5dt00060b

data_7034267
_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/[\s^2^(Fo^2^)+(0.0250P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/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