Crystal structure of catena-poly[triaqua-[bis(m2-4-(1H-1,2,4-triazol-1-yl)benzoato-k2O:O')-(4-(1H-1,2,4-triazol-1-yl)benzoato-k1O)-praseodymium (III) monohydrate], C27H26N9O10Pr
Liu, Li; Guo, Huan-Mei; Liu, Li-Li; Qian, Xin-Ru; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 471–473; doi:10.1515/ncrs-2023-0039

data_8107471
_publ_section_title
;
 Crystal structure of
 catena-poly[triaqua-[bis(m2-4-(1H-1,2,4-triazol-1-yl)benzoato-k2O:O')-(4-(1H-1,2,4-triazol-1-yl)benzoato-k1O)-praseodymium
 (III) monohydrate], C27H26N9O10Pr
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              471
_journal_page_last               473
_journal_paper_doi               10.1515/ncrs-2023-0039
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C27 H24 N9 O9 Pr, H2 O'
_chemical_formula_sum            'C27 H26 N9 O10 Pr'
_chemical_formula_weight         777.48
_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
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 105.109(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2280(12)
_cell_length_b                   5.5628(5)
_cell_length_c                   41.140(3)
_cell_measurement_reflns_used    3913
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.067
_cell_measurement_theta_min      3.075
_cell_volume                     2922.6(4)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001) [1]'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001) [1]'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015) [4]'
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            14265
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.075
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.7948
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_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    1.767
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.643
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     502
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0266P)^2^+2.2215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4110
_reflns_number_total             5339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0039_suppl.cif
_cod_data_source_block           1
_cod_database_code               8107471
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.641
_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. Restrained distances
 H9B-O9 = O9-H9A
 0.85 with sigma of 0.02
 H9B-H9A
 1.344 with sigma of 0.04
 Pr1-H8A \\sim Pr1-H8B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9 \\sim C18 \\sim C15 \\sim C12 \\sim C6 \\sim C24 \\sim C16 \\sim C7 \\sim
C13 \\sim C5 \\sim C14 \\sim C17 \\sim C4 \\sim C3 \\sim C27 \\sim C8 \\sim C23
\\sim C22 \\sim C25 \\sim C11 \\sim C21 \\sim C2 \\sim C10 \\sim C26 \\sim C20
\\sim C1 \\sim C19: within 3.8A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 3.8A
N6 \\sim N4 \\sim C20 \\sim N5 \\sim C19: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 1.7A
4.a Free rotating group:
 O8(H8A,H8B), O10(H10A,H10B)
4.b Rotating group:
 O7(H7A,H7B), O9(H9A)
4.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C7(H7), C13(H13), C5(H5), C14(H14), C17(H17), C4(H4), C8(H8),
 C23(H23), C22(H22), C25(H25), C11(H11), C2(H2), C10(H10), C26(H26), C20(H20),
 C1(H1), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'