Single-crystal-to-single-crystal transformations among three Mn-MOFs containing different water molecules induced by reaction time: crystal structures and proton conductivities.
Zhou, Chuan-Cong; Liu, Hou-Ting; Ding, Li; Lu, Jing; Wang, Su-Na; Li, Yun-Wu; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11077–11090; doi:10.1039/d1dt01163d

data_7707844
_publ_section_title
;
 Single-crystal-to-single-crystal transformations among three Mn-MOFs
 containing different water molecules induced by reaction time: crystal
 structures and proton conductivities.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11077
_journal_page_last               11090
_journal_paper_doi               10.1039/d1dt01163d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C14 H17 Mn1.5 N O11.5'
_chemical_formula_weight         465.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-04 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.790(8)
_cell_angle_beta                 100.798(8)
_cell_angle_gamma                101.414(8)
_cell_formula_units_Z            2
_cell_length_a                   6.8023(7)
_cell_length_b                   9.1613(8)
_cell_length_c                   14.8193(15)
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4340
_cell_measurement_theta_min      5.1320
_cell_volume                     852.06(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    diamond
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5020
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.247
_diffrn_reflns_theta_max         67.247
_diffrn_reflns_theta_min         5.140
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             475
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1072P)^2^+2.1566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2355
_reflns_number_total             3038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01163d2.cif
_cod_data_source_block           exp_10202
_cod_depositor_comments
'Adding full bibliography for 7707842--7707844.cif.'
_cod_original_cell_volume        852.05(15)
_cod_original_formula_sum        'C14 H17 Mn1.50 N O11.50'
_cod_database_code               7707844
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.411
_shelx_res_checksum              95763
_shelx_hkl_checksum              52745