Crystal structure of poly[deca aqua-bis(μ 4-2-(triazol-1-yl)-benzene-1,3,5-tricarboxylato)- bis(μ 5-2-(triazol-1-yl)-benzene-1,3-dicarboxylato-5-carboxyl acid) pentamanganese(II)] dihydrate, C44H42Mn5N12O36
An, Yan-Yan; Yan, Juan-Zhi; Zhan, Dan; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 881–883; doi:10.1515/ncrs-2022-0136

data_8107242
_publ_section_title
;
 Crystal structure of poly[deca aqua-bis(\m
 4-2-(triazol-1-yl)-benzene-1,3,5-tricarboxylato)- bis(\m
 5-2-(triazol-1-yl)-benzene-1,3-dicarboxylato-5-carboxyl acid)
 pentamanganese(II)] dihydrate, C44H42Mn5N12O36
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              881
_journal_page_last               883
_journal_paper_doi               10.1515/ncrs-2022-0136
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C44 H42 Mn5 N12 O36'
_chemical_formula_weight         1589.59
_chemical_name_systematic
;
poly[deca-aqua-di(\m~4~-2-(triazol-1-yl)-benzene-1,3,5-tricarboxylato)-
di(\m~5~-2-(triazol-1-yl)-benzene-1,3-dicarboxylato-5-carboxyl
acid)-pentamanganese(II) dihydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                87.300(5)
_cell_angle_beta                 81.868(6)
_cell_angle_gamma                67.555(7)
_cell_formula_units_Z            1
_cell_length_a                   7.6398(7)
_cell_length_b                   9.9043(5)
_cell_length_c                   20.1160(13)
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8490
_cell_measurement_theta_min      5.2980
_cell_volume                     1392.62(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 [9]'
_computing_data_collection       'CrysAlisPro 1.171.40.53 [9]'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 [9]'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 [11]'
_computing_structure_solution    'SHELXT-2018/3 [10]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9402
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.119
_diffrn_reflns_theta_min         4.441
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       block
_exptl_crystal_F_000             803
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     1633
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4024
_reflns_number_total             5274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0136_suppl.cif
_cod_data_source_block           exp_11385
_cod_original_cell_volume        1392.62(18)
_cod_database_code               8107242
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.404
_shelx_res_checksum              55968
_shelx_hkl_checksum              70493