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_7241219
_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_moiety         'C54 H40 Mn6 N8 O24, H2 O, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H58 Mn6 N8 O27'
_chemical_formula_weight         1676.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-08-10
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-08-23 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.311(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.513(2)
_cell_length_b                   10.486(2)
_cell_length_c                   22.374(4)
_cell_measurement_reflns_used    6526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.043
_cell_measurement_theta_min      2.379
_cell_volume                     3474.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0321
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12170
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.907
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0329P)^2^+4.2300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2815
_reflns_number_total             3100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05926a2.cif
_cod_data_source_block           lnf-4
_cod_depositor_comments
'Adding full bibliography for 7241218--7241219.cif.'
_cod_original_cell_volume        3474.8(11)
_cod_database_code               7241219
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.847
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C13-H13
 0.93 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H13(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) O1W(0.25)
 H1WA(0.25) H1WB(0.25)
5.a Free rotating group:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB)
5.c Me refined with riding coordinates:
 C14A(H14A,H14B,H14C)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11)
;
_shelx_res_checksum              74595
_olex2_submission_special_instructions 'No special instructions were received'