Structural, phonon, magnetic and optical properties of novel perovskite-like frameworks of TriBuMe[M(dca)<sub>3</sub>] (TriBuMe = tributylmethylammonium; dca = dicyanamide; M = Mn<sup>2+</sup>, Fe<sup>2+</sup>, Co<sup>2+</sup>, Ni<sup>2+</sup>).
Mączka, Mirosław; Gągor, Anna; Ptak, Maciej; Stefańska, Dagmara; Macalik, Lucyna; Pikul, Adam; Sieradzki, Adam; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13006–13016; doi:10.1039/c9dt02924a

data_7700826
_publ_section_title
;
 Structural, phonon, magnetic and optical properties of novel
 perovskite-like frameworks of TriBuMe[M(dca)<sub>3</sub>] (TriBuMe =
 tributylmethylammonium; dca = dicyanamide; M = Mn<sup>2+</sup>,
 Fe<sup>2+</sup>, Co<sup>2+</sup>, Ni<sup>2+</sup>).
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13006
_journal_page_last               13016
_journal_paper_doi               10.1039/c9dt02924a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C38 H60 Mn2 N20'
_chemical_formula_weight         906.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-11 deposited with the CCDC.    2019-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8900(18)
_cell_length_b                   17.0382(18)
_cell_length_c                   13.0657(15)
_cell_measurement_reflns_used    1578
_cell_measurement_temperature    375.00(10)
_cell_measurement_theta_max      23.6180
_cell_measurement_theta_min      3.5870
_cell_volume                     2424.3(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      375.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.678
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         2.713
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.1600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2659
_refine_ls_wR_factor_ref         0.3134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1332
_reflns_number_total             2384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02924a2.cif
_cod_data_source_block           PhaseI
_cod_depositor_comments
'Adding full bibliography for 7700826--7700827.cif.'
_cod_database_code               7700826
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.962
_oxdiff_exptl_absorpt_empirical_full_max 1.062
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              45925