3,5-Lutidine pentaaqua sulfate complexes of first-row transition metals: [M(3,5-lutidine)(H2O)5]SO4, with M = Mn, Co, Ni, and Zn
Golen, James A.; Manke, David R.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023005261

data_2022796
_publ_section_title
;
 3,5-Lutidine pentaaqua sulfate complexes of first-row transition metals:
 [M(3,5-lutidine)(H2O)5]SO4, with M = Mn, Co, Ni, and Zn
;
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023005261
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Ni (C7 H9 N) (H2 O)5] S O4'
_chemical_formula_moiety         'C7 H19 Ni N O5 2+, O4 S 2-'
_chemical_formula_sum            'C7 H19 N Ni O9 S'
_chemical_formula_weight         352.00
_chemical_name_systematic
;
Pentaaqua(3,5-dimethylpyridine-\k<i>N</i>)nickel(II) sulfate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
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_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.99
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_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         3.611
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
_exptl_crystal_colour            green
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_exptl_crystal_description       BLOCK
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_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
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_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1499
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0308P)^2^+0.6821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                1386
_reflns_number_total             1499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2026sup1.cif
_cod_data_source_block           3
_cod_database_code               2022796
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.953
_shelx_hkl_checksum              8611
_shelx_res_checksum              77543
_cod_database_fobs_code 2022796