Effects of two different solvents on the syntheses, structural diversity, and magnetic properties of six Mn(ii) complexes derived from 3,3′-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoate and variable N-donor ligands
Yang, Dongdong; Liu, Xiaxia; Lu, Liping; Zhu, Miaoli; CrystEngComm 22 (2020) 8088–8099; doi:10.1039/D0CE01383H

data_7241757
_publ_section_title
;
 Effects of two different solvents on the syntheses, structural diversity,
 and magnetic properties of six Mn(ii) complexes derived from
 3,3&#x2032;-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoate and variable
 N-donor ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8088
_journal_page_last               8099
_journal_paper_doi               10.1039/D0CE01383H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety
'C66 H42 Mn3 N4 O18 [+ solvent = 2(C3 H7 N O),3(H2 O)]'
_chemical_formula_sum            'C69 H62 Mn3 N6 O23'
_chemical_formula_weight         1508.06
_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_method           SHELXL-2014/7
_audit_update_record
;
2020-05-30 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.158(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.4052(19)
_cell_length_b                   16.0847(12)
_cell_length_c                   19.9257(12)
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.80
_cell_volume                     6641.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35107
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.803
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6514
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3560
_reflns_number_total             7630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01383h2.cif
_cod_data_source_block           complex3a
_cod_original_cell_volume        6640.9(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241757
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              60244
_shelx_fab_checksum              60851