Concomitant polymorphism in an organometallic ruthenium(II) complex with an <i>N</i>,<i>N</i>'-donor ligand
Traven, Katja; Turel, Iztok; Koziskova, Julia; Bučinský, Lukáč; Kožíšek, Jozef; Acta Crystallographica Section C 74 (2018) 683–689; doi:10.1107/S2053229618006654

data_2021170
_publ_section_title
;
 Concomitant polymorphism in an organometallic ruthenium(II) complex with
 an <i>N</i>,<i>N</i>'-donor ligand
;
_journal_coeditor_code           YF3137
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              683
_journal_page_last               689
_journal_paper_doi               10.1107/S2053229618006654
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ru Cl (C10 H14) (C14 H12 N2 O4)] P F6'
_chemical_formula_moiety         'C24 H26 Cl N2 O4 Ru +, F6 P -'
_chemical_formula_sum            'C24 H26 Cl F6 N2 O4 P Ru'
_chemical_formula_weight         687.96
_chemical_name_systematic
;Chlorido(\h^6^-<i>p</i>-cymene)(dimethyl
2,2'-bypyridine-4,5-dicarboxylate-\k^2^<i>N</i>,<i>N</i>')ruthenium(II)hexafluoridophosphate
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
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_cell_length_b                   23.0248(2)
_cell_length_c                   15.89850(10)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
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X-AREA (Stoe & Cie, 2002)
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X-RED (Stoe & Cie, 2002)
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OLEX2 (Dolomanov <i>et al.</i>,  2009) and DIAMOND (Bergerhoff <i>et
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2017 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           AgK\a
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_diffrn_reflns_theta_max         20.517
_diffrn_reflns_theta_min         2.067
_diffrn_standards_decay_%        0
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;
(X-AREA; Stoe & Cie, 2002)
;
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_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.433
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2017 (Sheldrick, 2015b)
;
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_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0182P)^2^+4.1599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                4855
_reflns_number_total             5431
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           A
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_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.938
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_cod_database_fobs_code 2021170