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_2241884
_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          '[Cd (S2 O8) (C14 H12 N2)]'
_chemical_formula_moiety         'C28 H24 Cd N4 O8 S2'
_chemical_formula_sum            'C28 H24 Cd N4 O8 S2'
_chemical_formula_weight         721.03
_chemical_name_systematic
Bis(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(peroxodisulfato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 123.78(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.233(12)
_cell_length_b                   9.566(5)
_cell_length_c                   16.017(8)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2831(3)
_computing_cell_refinement
;
<i>P3/P4-PC</i> (Siemens, 1991)
;
_computing_data_collection
;
<i>P3/P4-PC</i> (Siemens, 1991)
;
_computing_data_reduction
;
<i>P3/P4-PC</i> (Siemens, 1991)
;
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2562
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.204
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(<i>P3/P4-PC</i>; Siemens, 1991)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0424P)^2^+2.2422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                2300
_reflns_number_total             2495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5195sup1.cif
_cod_data_source_block           V
_cod_database_code               2241884
_cod_database_fobs_code          2241884
_shelx_hkl_checksum              83503
_shelx_res_checksum              72510
_shelxl_version_number           2014/6