Aquatricarbonyl(3,5,7-tribromotropolonato)rhenium(I) methanol solvate
Schutte, Marietjie; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 64 (2008) m1610–m1611; doi:10.1107/S1600536808038737

data_2220257
_publ_section_title
;
 Aquatricarbonyl(3,5,7-tribromotropolonato)rhenium(I) methanol solvate
;
_journal_coeditor_code           KJ2103
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1610
_journal_page_last               m1611
_journal_paper_doi               10.1107/S1600536808038737
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Re (C7 H2 Br3 O2) (C O)3 (H2 O)], C H4 O'
_chemical_formula_moiety         'C10 H4 Br3 O6 Re, C H4 O'
_chemical_formula_sum            'C11 H8 Br3 O7 Re'
_chemical_formula_weight         678.1
_chemical_name_systematic
;
Aquatricarbonyl(3,5,7-tribromotropolonato)rhenium(I) methanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.569(5)
_cell_angle_beta                 94.285(5)
_cell_angle_gamma                102.133(5)
_cell_formula_units_Z            2
_cell_length_a                   9.090(5)
_cell_length_b                   9.379(5)
_cell_length_c                   10.010(5)
_cell_measurement_reflns_used    3145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.223
_cell_measurement_theta_min      2.194
_cell_volume                     776.3(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics
'DIAMOND (Brandenberg & Putz, 2005) and ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8673
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.576
_exptl_absorpt_correction_T_max  0.6261
_exptl_absorpt_correction_T_min  0.1496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.405
_refine_diff_density_min         -2.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                3018
_reflns_number_total             3599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2103.cif
_cod_data_source_block           I
_cod_database_code               2220257
_cod_database_fobs_code          2220257