X-ray structure analysis of symmetrically substituted 1,1′-diformylruthenocene
Anzaldo, Bertin; Sharma, Pankaj; Lara Ochoa, Francisco; Villamizar C., Claudia P.; Gutiérrez Pérez, René; Acta Crystallographica Section E Crystallographic Communications 74 (2018) 1186–; doi:10.1107/S2056989018010642

data_2021207
_publ_section_title
;
 X-ray structure analysis of symmetrically substituted
 1,1&#x2032;-diformylruthenocene
;
_journal_coeditor_code           ZP2025
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1186
_journal_paper_doi               10.1107/S2056989018010642
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ru (C6 H5 O)2]'
_chemical_formula_moiety         'C12 H10 O2 Ru'
_chemical_formula_sum            'C12 H10 O2 Ru'
_chemical_formula_weight         287.27
_chemical_name_systematic
;
1,1'-Diformylruthenocene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.944(2)
_cell_length_b                   10.797(3)
_cell_length_c                   20.520(5)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.48
_cell_volume                     1981.6(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2013)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2012 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6151
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         1.985
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_correction_T_min  0.4987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.680
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.43(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0369P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                3556
_reflns_number_total             4288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp2025sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1981.6(8)
_cod_database_code               2021207
_shelx_estimated_absorpt_t_min   0.521
_shelx_estimated_absorpt_t_max   0.922
_shelx_hkl_checksum              44811
_shelx_res_checksum              62203
_cod_database_fobs_code 2021207