Crystal structure of poly[diaqua-bis(μ2-1-(4-(1H-imidazol-1-yl)benzyl)-1H-1,2,4-triazole-κ2 N:N′)manganese(II)] terephthalate tetrahydrate, MnC32H38N10O10
Zhu, Xia; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 663–664; doi:10.1515/ncrs-2019-0014

data_8105812
_publ_section_title
;
 Crystal structure of
 poly[diaqua-bis(\m2-1-(4-(1H-imidazol-1-yl)benzyl)-1H-1,2,4-triazole-\k2
 N:N&#x2032;)manganese(II)] terephthalate tetrahydrate, MnC32H38N10O10
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              663
_journal_page_last               664
_journal_paper_doi               10.1515/ncrs-2019-0014
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C24 H26 Mn N10 O2, C8 H4 O4, 4(H2 O)'
_chemical_formula_sum            'C32 H38 Mn N10 O10'
_chemical_formula_weight         777.66
_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
_atom_sites_solution_primary     dual
_cell_angle_alpha                71.120(10)
_cell_angle_beta                 84.432(16)
_cell_angle_gamma                88.133(16)
_cell_formula_units_Z            1
_cell_length_a                   8.508(2)
_cell_length_b                   8.659(3)
_cell_length_c                   12.755(4)
_cell_measurement_reflns_used    3569
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     884.9(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8006
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.372
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             405
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0540P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2978
_reflns_number_total             3949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0014_suppl.cif
_cod_data_source_block           mnitmbbdc
_cod_original_cell_volume        885.0(5)
_cod_database_code               8105812
_shelx_estimated_absorpt_t_max   0.842
_shelx_estimated_absorpt_t_min   0.776
_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,H,H,H) groups
2. Restrained distances
 H1A-O1
 0.85 with sigma of 0.02
 H1B-O1
 0.9 with sigma of 0.02
 H5A-O5
 0.8 with sigma of 0.02
 H5B-O5
 0.8 with sigma of 0.02
 H4A-O4
 0.85 with sigma of 0.02
 H4B-O4
 0.9 with sigma of 0.02
3.a Free rotating group:
 H5A(H5B), H4A(H4B)
3.b Rotating group:
 C13(H1A,H1B)
3.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C1(H1), C3(H3), C12(H12), C6(H6), C5(H5), C2(H2), C8(H8), C14(H14),
 C9(H9), C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'