Two 3D Mn-based coordination polymers: synthesis, structure and magnetocaloric effect
Li, Ning-Fang; Han, Ye-Min; Li, Jia-Nian; Cao, Jia-Peng; Du, Ze-Yu; Xu, Yan; RSC Advances 10 (2020) 33628–33634; doi:10.1039/D0RA05926A

data_7241218
_publ_section_title
;
 Two 3D Mn-based coordination polymers: synthesis, structure and
 magnetocaloric effect
;
_journal_issue                   56
_journal_name_full               'RSC Advances'
_journal_page_first              33628
_journal_page_last               33634
_journal_paper_doi               10.1039/D0RA05926A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C132 H123 Mn18 N18 O73'
_chemical_formula_weight         4118.40
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-23 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   24.293(8)
_cell_length_b                   24.293(8)
_cell_length_c                   9.537(5)
_cell_measurement_reflns_used    9544
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.485
_cell_measurement_theta_min      2.3425
_cell_volume                     4874(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.484
_diffrn_reflns_theta_min         1.676
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2075
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0641P)^2^+1.1020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5041
_reflns_number_total             6053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05926a2.cif
_cod_data_source_block           a01_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7241218--7241219.cif.'
_cod_original_cell_volume        4874(4)
_cod_database_code               7241218
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.859
_shelx_res_checksum              1632
_platon_squeeze_special_details
;
A solvent mask was calculated and 263 electrons were 
found in a volume of 1401\%A^3 in 2 voids. 
This is consistent with the presence of 
7[H2O], 0.5[H2O] per formula unit.
;
_shelx_fab_checksum              75727