Raman and single-crystal X-ray diffraction evidence of pressure-induced phase transitions in a perovskite-like framework of [(C<sub>3</sub>H<sub>7</sub>)<sub>4</sub>N] [Mn(N(CN)<sub>2</sub>)<sub>3</sub>].
Mączka, Mirosław; Collings, Ines E.; Leite, Fabio Furtado; Paraguassu, Waldeci; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9072–9078; doi:10.1039/c9dt01648a

data_7700105
_publ_section_title
;
 Raman and single-crystal X-ray diffraction evidence of pressure-induced
 phase transitions in a perovskite-like framework of
 [(C<sub>3</sub>H<sub>7</sub>)<sub>4</sub>N]
 [Mn(N(CN)<sub>2</sub>)<sub>3</sub>].
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9072
_journal_page_last               9078
_journal_paper_doi               10.1039/c9dt01648a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C18 H28 Mn N10'
_chemical_formula_sum            'C18 H28 Mn N10'
_chemical_formula_weight         439.44
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2894(5)
_cell_length_b                   16.2894(5)
_cell_length_c                   17.4199(5)
_cell_measurement_reflns_used    755
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.5030
_cell_measurement_theta_min      1.6910
_cell_volume                     4622.3(2)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_collection       'ESRF SPEC OSCILLATION Macro'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'SHELXLE-2011 (Huebschle, 2011)'
_computing_publication_material  CrystalMaker
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_pressure         '0 GPa'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41112
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9148
_diffrn_reflns_point_group_measured_fraction_full 0.770
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        14.281
_diffrn_reflns_theta_max         14.334
_diffrn_reflns_theta_min         1.534
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+3.1237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.738
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                2428
_reflns_number_total             3255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01648a2.cif
_cod_data_source_block           TPrAMndca_c1_p0
_cod_depositor_comments
'Adding full bibliography for 7700105--7700107.cif.'
_cod_original_cell_volume        4622.3(3)
_cod_database_code               7700105
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              77054