Disorder‒order transitions in the perovskite metal‒organic frameworks [(CH3)2NH2][M(HCOO)3] at high pressure
Collings, Ines; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia; CrystEngComm  (2018) –; doi:10.1039/C8CE00617B

data_7230757
_publ_section_title
;
 Disorder--order transitions in the perovskite metal--organic frameworks
 [(CH3)2NH2][M(HCOO)3] at high pressure
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE00617B
_journal_year                    2018
_chemical_formula_moiety         'C3 H3 Cu O6, C2 H8 N'
_chemical_formula_sum            'C5 H11 Cu N O6'
_chemical_formula_weight         244.69
_chemical_name_systematic        'dimethylammonium copper formate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-17 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4292(9)
_cell_length_b                   8.7331(16)
_cell_length_c                   8.8760(14)
_cell_measurement_reflns_used    238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.3840
_cell_measurement_theta_min      2.6990
_cell_volume                     880.8(2)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'SHELXLE-2011 (Huebschle, 2011)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7
_diffrn_measured_fraction_theta_full 0.644
_diffrn_measured_fraction_theta_max 0.364
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41096
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.644
_diffrn_reflns_Laue_measured_fraction_max 0.364
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1405
_diffrn_reflns_point_group_measured_fraction_full 0.644
_diffrn_reflns_point_group_measured_fraction_max 0.364
_diffrn_reflns_theta_full        14.275
_diffrn_reflns_theta_max         20.686
_diffrn_reflns_theta_min         1.897
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         851
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0417P)^2^+1.1276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                556
_reflns_number_total             851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00617b2.cif
_cod_data_source_block           DMACuF_c1_s
_cod_database_code               7230757
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              24890