Hexakis(acetonitrile)ruthenium(II) tetrachlorozincate 2.55-hydrate
Anzellotti, Atilio; Briceño, Alexander; Acta Crystallographica Section E 57 (2001) m538–m540; doi:10.1107/S1600536801017469

data_2200723
_publ_section_title
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 Hexakis(acetonitrile)ruthenium(II) tetrachlorozincate 2.55-hydrate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m538
_journal_page_last               m540
_journal_paper_doi               10.1107/S1600536801017469
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ru (C2 H3 N)6] [Zn Cl4], 2.55H2 O1'
_chemical_formula_moiety         'C12 H18 N6 Ru 2+, Zn Cl4 2-, 2.55H2 O'
_chemical_formula_sum            'C12 H23.1 Cl4 N6 O2.55 Ru Zn'
_chemical_formula_weight         600.50
_chemical_melting_point          156
_chemical_name_systematic
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?
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_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.7436(17)
_cell_length_b                   11.7436(17)
_cell_length_c                   30.932(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.67
_cell_measurement_theta_min      26.46
_cell_volume                     3694.4(12)
_computing_cell_refinement
;
MSC/AFC Difractometer Control Software
;
_computing_data_collection
;
MSC/AFC Difractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
;
TEXSAN  (Molecular Structure Corporation, 1992)
;
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_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     .71069
_diffrn_reflns_av_R_equivalents  .0227
_diffrn_reflns_av_sigmaI/netI    .0448
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1601
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  .751
_exptl_absorpt_correction_T_min  .650
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1797
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .14
_refine_diff_density_max         2.930
_refine_diff_density_min         -.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          .0893
_refine_ls_R_factor_gt           .0583
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1002P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1567
_reflns_number_gt                1033
_reflns_number_total             1461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C12 H23.10 Cl4 N6 O2.55 Ru Zn'
_cod_database_code               2200723
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21
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