Synthesis and characterization of two novel chiral-type formate frameworks templated by protonated diethylamine and ammonium cations
Mączka, Mirosław; Gągor, Anna; Hanuza, Jerzy; Pikul, Adam; Drozd, Marek; Journal of Solid State Chemistry 245 (2017) 23–29; doi:10.1016/j.jssc.2016.10.005

data_1560656
_publ_section_title
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 Synthesis and characterization of two novel chiral-type formate
 frameworks templated by protonated diethylamine and ammonium cations
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              23
_journal_page_last               29
_journal_paper_doi               10.1016/j.jssc.2016.10.005
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'C9.52 H19.2 Cr0.46 N1.54 Ni1.54 O12'
_chemical_formula_weight         461.6
_space_group_IT_number           182
_space_group_name_Hall           'P 6c 2c'
_space_group_name_H-M_alt        'P 63 2 2'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      182
_symmetry_space_group_name_H-M   'P 63 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.1266(6)
_cell_length_b                   8.1266(6)
_cell_length_c                   6.9236(7)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    296
_cell_measurement_theta_max      40
_cell_measurement_theta_min      5
_cell_volume                     395.99(6)
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'powder diffractometer'
_diffrn_measurement_device_type  PanAlytical
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54051
_exptl_absorpt_coefficient_mu    5.523
_exptl_crystal_density_diffrn    1.9355
_exptl_crystal_F_000             224
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.026
_pd_meas_2theta_range_max        79.981
_pd_meas_2theta_range_min        10.015
_pd_meas_number_of_points        2692
_pd_proc_2theta_range_inc        0.026
_pd_proc_2theta_range_max        79.981
_pd_proc_2theta_range_min        10.015
_pd_proc_ls_background_function  '7 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0338
_pd_proc_ls_prof_wR_expected     0.0135
_pd_proc_ls_prof_wR_factor       0.0490
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.86
_refine_ls_goodness_of_fit_all   3.63
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     21
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0436
_refine_ls_shift/su_mean         0.0120
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0635
_refine_ls_wR_factor_gt          0.0631
_cod_data_source_file            JSSC-2017-245-23.cif
_cod_data_source_block           CrNi
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        395.98(6)
_cod_database_code               1560656