Synthesis and crystal structure of a one-dimensional chain-like strontium(II) coordination polymer built of <i>N</i>-methyldiethanolamine and isobutyrate ligands
Seiss, Maximilian; Schmitz, Sebastian; Börner, Martin; Monakhov, Kirill Yu.; Acta Crystallographica Section E 77 (2021) 703–707; doi:10.1107/S2056989021005594

data_2243853
_publ_section_title
;
 Synthesis and crystal structure of a one-dimensional chain-like
 strontium(II) coordination polymer built of <i>N</i>-methyldiethanolamine
 and isobutyrate ligands
;
_journal_coeditor_code           DJ2022
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              703
_journal_page_last               707
_journal_paper_doi               10.1107/S2056989021005594
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sr (C4 H7 O2)2 (C5 H13 N O2)]'
_chemical_formula_moiety         'C13 H27 N O6 Sr'
_chemical_formula_sum            'C13 H27 N O6 Sr'
_chemical_formula_weight         380.97
_chemical_name_systematic
<i>catena</i>-Poly[[(<i>N</i>-methyldiethanolamine-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')strontium(II)]-di-\m~2~-isobutyrato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>']
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.295(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1516(2)
_cell_length_b                   19.1921(6)
_cell_length_c                   11.4288(3)
_cell_measurement_reflns_used    16191
_cell_measurement_temperature    180
_cell_measurement_theta_max      70.92
_cell_measurement_theta_min      4.54
_cell_volume                     1764.52(8)
_computing_cell_refinement
;
X-Area Recipe (Stoe, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV (Stoe, 2019)
;
_computing_data_reduction
;
X-Area Integrate (Stoe, 2019)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
X-Area (Stoe, 2019)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15496
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.456
_diffrn_reflns_theta_min         4.547
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.462
_exptl_absorpt_correction_T_max  0.4584
_exptl_absorpt_correction_T_min  0.1781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(XAREA <i>LANA</i>; Stoe, 2019)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0181
_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^)+(0.0310P)^2^+0.1664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                3009
_reflns_number_total             3300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2022sup1.cif
_cod_data_source_block           I
_cod_database_code               2243853
_shelx_estimated_absorpt_t_min   0.370
_shelx_estimated_absorpt_t_max   0.590
_shelx_hkl_checksum              22847
_shelx_res_checksum              97192
_cod_database_fobs_code 2243853