Structural variation of transition metal-organic frameworks using deep eutectic solvents with different hydrogen bond donors.
Zhao, Ming-Yu; Zhu, Jian-Nan; Li, Peng; Li, Wei; Cai, Ting; Cheng, Fang-Fang; Xiong, Wei-Wei; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10199–10209; doi:10.1039/c9dt01050e

data_7701611
_publ_section_title
;
 Structural variation of transition metal-organic frameworks using deep
 eutectic solvents with different hydrogen bond donors.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10199
_journal_page_last               10209
_journal_paper_doi               10.1039/c9dt01050e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '[3(C9 H3 O6) Mn3]-, (C H4 N)+, H2O'
_chemical_formula_sum            'C28 H11 Cl0 Mn3 N O20'
_chemical_formula_weight         846.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-28 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.652(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7273(11)
_cell_length_b                   12.8613(14)
_cell_length_c                   14.2241(17)
_cell_measurement_reflns_used    1614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4290
_cell_measurement_theta_min      3.1010
_cell_volume                     1675.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11652
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.730
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0830
_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^)+(0.0923P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2466
_reflns_number_total             3695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01050e2.cif
_cod_data_source_block           compound-6
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7701611
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              37358