Crystal structure of tetraaqua-bis(1,4-di(1H-imidazol-1-yl)benzene-κ1 N)manganese(II) 2,3-dihydroxyterephthalate, C32H32MnN8O10
Zhou, Jingjing; Xu, Wei; He, Luxiang; Xiao, Hongping; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 701–703; doi:10.1515/ncrs-2021-0042

data_8104805
_publ_section_title
;
 Crystal structure of tetraaqua-bis(1,4-di(1H-imidazol-1-yl)benzene-\k1
 N)manganese(II) 2,3-dihydroxyterephthalate, C32H32MnN8O10
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              701
_journal_page_last               703
_journal_paper_doi               10.1515/ncrs-2021-0042
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C24 H28 Mn N8 O4, C8 H4 O6'
_chemical_formula_sum            'C32 H32 Mn N8 O10'
_chemical_formula_weight         743.59
_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
_cell_angle_alpha                90
_cell_angle_beta                 113.672(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.258(3)
_cell_length_b                   7.1056(13)
_cell_length_c                   17.589(3)
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.53
_cell_volume                     1632.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2018) and DIAMOND (Brandenburg, 2015)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2018) and and PLATON (Spek, 2009)
;
_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 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12767
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.379
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2014)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.4273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2767
_reflns_number_total             3178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0042_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               8104805
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.890