Crystal structures of <i>fac</i>-tricarbonylchlorido(6,6'-dihydroxy-2,2'-bipyridine)rhenium(I) tetrahydrofuran monosolvate and <i>fac</i>-bromidotricarbonyl(6,6'-dihydroxy-2,2'-bipyridine)manganese(I) tetrahydrofuran monosolvate
Lense, Sheri; Piro, Nicholas A.; Kassel, Scott W.; Wildish, Andrew; Jeffery, Brent; Acta Crystallographica Section E 72 (2016) 1201–1205; doi:10.1107/S2056989016011841

data_2241789
_publ_section_title
;
 Crystal structures of
 <i>fac</i>-tricarbonylchlorido(6,6'-dihydroxy-2,2'-bipyridine)rhenium(I)
 tetrahydrofuran monosolvate and
 <i>fac</i>-bromidotricarbonyl(6,6'-dihydroxy-2,2'-bipyridine)manganese(I)
 tetrahydrofuran monosolvate
;
_journal_coeditor_code           IS5457
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1201
_journal_page_last               1205
_journal_paper_doi               10.1107/S2056989016011841
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mn Br (C10 H8 N2 O2) (C O)3], C4 H8 O'
_chemical_formula_moiety         'C13 H8 Br Mn N2 O5, C4 H8 O'
_chemical_formula_sum            'C17 H16 Br Mn N2 O6'
_chemical_formula_weight         479.17
_chemical_name_systematic
;
<i>fac</i>-Bromidotricarbonyl(6,6'-dihydroxy-2,2'-bipyridine)manganese(I)
tetrahydrofuran monosolvate
;
_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   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.228(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2401(12)
_cell_length_b                   13.1783(15)
_cell_length_c                   14.2480(16)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.85
_cell_measurement_theta_min      2.68
_cell_volume                     1846.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.727
_diffrn_reflns_theta_min         2.071
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.916
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       rod
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         7363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.8571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                5841
_reflns_number_total             7363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5457sup1.cif
_cod_data_source_block           Mn_complex
_cod_database_code               2241789
_shelx_estimated_absorpt_t_min   0.421
_shelx_estimated_absorpt_t_max   0.809
_shelx_hkl_checksum              99890
_shelx_res_checksum              44616
_cod_database_fobs_code 2241789