Synthesis and magnetic properties of Two Mn-based coordination polymers constructed by mixed-ligand strategy
Zhang, Yujuan; Gao, Lingling; Zhou, Wendi; Wei, Xiao-Qin; Hu, Tuoping; CrystEngComm  (2020) –; doi:10.1039/D0CE01178A

data_7241281
_publ_section_title
;
 Synthesis and magnetic properties of Two Mn-based coordination polymers
 constructed by mixed-ligand strategy
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01178A
_journal_year                    2020
_chemical_formula_moiety         'C41 H26 Mn2 N4 O11, H2 O'
_chemical_formula_sum            'C41 H28 Mn2 N4 O12'
_chemical_formula_weight         878.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-03
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.799(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6867(16)
_cell_length_b                   14.8573(15)
_cell_length_c                   18.9889(19)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.510
_cell_measurement_theta_min      2.927
_cell_volume                     4415.9(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69178
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_min         2.927
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0672 before and 0.0560 after correction. The Ratio of minimum to maximum transmission is 0.8860. The \l/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.294
_platon_squeeze_details
;
TITL hua8_0m   P 1 21/c 1   R = 0.06
CELL   15.6867   14.8573   18.9889     90.00     93.80     90.00
SPGR P21/c
C101 0.797 0.510 0.297 !       2.40 eA-3
Q102 0.705 0.751 0.157 !       2.01 eA-3
C103 0.741 0.628 0.175 !       1.93 eA-3
C104 0.404 0.047 0.308 !       1.44 eA-3
C105 0.396 0.488 0.835 !       1.38 eA-3
C106 0.668 0.517 0.134 !       1.28 eA-3
C107 0.238 0.053 0.296 !       1.24 eA-3
C108 0.552 0.577 0.181 !       1.18 eA-3
C109 0.408 0.073 0.403 !       1.05 eA-3
C110 0.468 0.548 0.065 !       1.00 eA-3
C111 0.500 0.093 0.449 !       0.99 eA-3
C112 0.333 0.155 0.293 !       0.98 eA-3
C113 0.625 0.629 0.171 !       0.97 eA-3
C114 0.564 0.578 0.047 !       0.97 eA-3
C115 0.409 0.044 0.451 !       0.97 eA-3
C116 0.551 0.013 0.455 !       0.94 eA-3
C117 0.311 0.138 0.234 !       0.94 eA-3
C118 0.299 0.164 0.215 !       0.90 eA-3
C119 0.435 0.457-0.006 !       0.90 eA-3
C120 0.666 0.685 0.180 !       0.86 eA-3
C121 0.448 0.542 0.096 !       0.85 eA-3
C122 0.461 0.928 0.616 !       0.84 eA-3
C123 0.498 0.134 0.356 !       0.83 eA-3
C124 0.330 0.377 0.838 !       0.83 eA-3
C125 0.511 0.500 0.033 !       0.81 eA-3
C126 0.740 0.533 0.273 !       0.79 eA-3
C127 0.528 0.433 0.844 !       0.78 eA-3
C128 0.314 0.401 0.744 !       0.75 eA-3
Q129 0.153 0.213 0.393 !       0.72 eA-3
Q130 0.270 0.337 0.464 !       0.71 eA-3
C131 0.566 0.496 0.016 !       0.67 eA-3
Q132 0.184 0.298 0.914 !       0.65 eA-3
Q133 0.843 0.734 0.588 !       0.57 eA-3
C134 0.530 0.447 0.056 !       0.56 eA-3
C135 0.489 0.488 0.109 !       0.53 eA-3
C136 0.594 0.848 0.586 !       0.51 eA-3
;
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0527P)^2^+2.0289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7873
_reflns_number_total             10171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01178a2.cif
_cod_data_source_block           hua8_0m_sq
_cod_database_code               7241281
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.836
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O12(H12A,H12B), O11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C12(H12), C17(H17), C18(H18), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
2.c Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'