Crystal structure of fac-hexacarbonylbisμ2-(3-carboxy-3′-carboxylato-2,2′-bipyridine)-κ3 N,N′:O-dirhenium(I) tetrahydrate, C30H22N4O18Re2
Schutte-Smith, Marietjie; Visser, Hendrik G.; Roodt, Andreas; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 335–338; doi:10.1515/ncrs-2013-8010

data_8106869
_publ_section_title
;
 Crystal structure of
 fac-hexacarbonylbis\m2-(3-carboxy-3&#x2032;-carboxylato-2,2&#x2032;-bipyridine)-\k3
 N,N&#x2032;:O-dirhenium(I) tetrahydrate, C30H22N4O18Re2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              335
_journal_page_last               338
_journal_paper_doi               10.1515/ncrs-2013-8010
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C30 H14 N4 O14 Re2, H2 O, 3(O)'
_chemical_formula_sum            'C30 H22 N4 O18 Re2'
_chemical_formula_weight         1098.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-30T13:31:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 98.75(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.167(7)
_cell_length_b                   17.57(1)
_cell_length_c                   19.95(1)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_volume                     3522(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND 3.0c (Brandenburg & Putz, 2005)'
_computing_publication_material
;       
WinGX publication routines (Farrugia, 1999), publCIF (Westrip, 2010), PARST
(Nardelli,1995) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD,'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82102
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    6.988
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008),'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.665
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8715
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+13.0379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                7214
_reflns_number_total             8763
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            suppl_ncrs-2013-8010_suppl.cif
_cod_data_source_block           10lmsc6_0m
_cod_original_cell_volume        3522(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106869