Three phenanthroline–metal complexes with topologically similar but geometrically different conformations
Harvey, Miguel Angel; Suarez, Sebastián; Baggio, Ricardo; Acta Crystallographica Section E 72 (2016) 1581–1586; doi:10.1107/S2056989016016029

data_2241885
_publ_section_title
;
 Three phenanthroline--metal complexes with topologically similar but
 geometrically different conformations
;
_journal_coeditor_code           RZ5195
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1581
_journal_page_last               1586
_journal_paper_doi               10.1107/S2056989016016029
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (S2 O8) (C16 H16 N2)2]'
_chemical_formula_moiety         'C32 H32 N4 O8 S2 Zn'
_chemical_formula_sum            'C32 H32 N4 O8 S2 Zn'
_chemical_formula_weight         730.10
_chemical_name_systematic
Bis(3,4,7,8-tetramethy-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(peroxodisulfato-\k^2^<i>O</i>,<i>O</i>')zinc(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6244(2)
_cell_length_b                   10.8803(2)
_cell_length_c                   17.9446(3)
_cell_measurement_reflns_used    3997
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      3.96
_cell_volume                     3050.55(9)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014  (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63344
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.287
_diffrn_reflns_theta_min         3.745
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       blocks
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_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
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_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0436P)^2^+2.8456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                3341
_reflns_number_total             3988
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           VI
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_cod_database_fobs_code          2241885
_shelx_hkl_checksum              36227
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