Synthesis and crystal structure of catena-poly[[bis(nitrato-κ2 O,O′)strontium(II)]-di-μ-L-histidine-κ3 O,O′:O;κ2 O:O′]
Marimuthu, Sathish; Balakrishnan, Thangavelu; Percino, M. Judith; Venkatesan, Perumal; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004694

data_2023520
_publ_section_title
;
 Synthesis and crystal structure of catena-poly[[bis(nitrato-\k2
 O,O&#x2032;)strontium(II)]-di-\m-L-histidine-\k3 O,O&#x2032;:O;\k2
 O:O&#x2032;]
;
_journal_coeditor_code           HB8141
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004694
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Sr (N1 O3)2 (C6 H9 N3 O2)2]'
_chemical_formula_moiety         'C12 H18 N8 O10 Sr'
_chemical_formula_sum            'C12 H18 N8 O10 Sr'
_chemical_formula_weight         521.96
_chemical_name_systematic
<i>catena</i>-Poly[[bis(nitrato-\k^2^<i>O</i>,<i>O</i>')strontium(II)]-di-\m-<i>L</i>-histidine-\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^2^<i>O</i>:<i>O</i>']
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.6950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.9533(7)
_cell_length_b                   4.65750(10)
_cell_length_c                   8.1543(2)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      3.39
_cell_volume                     912.36(4)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9589
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         3.392
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.032
_exptl_absorpt_correction_T_max  0.7989
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.191
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.037(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1859
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0161
_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^)+(0.0202P)^2^+0.2576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                1859
_reflns_number_total             1859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2023520
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.945
_shelx_hkl_checksum              79997
_shelx_res_checksum              65588