(η^2^,η^2^-Cycloocta-1,5-diene)[2-(diphenylphosphanylmethyl)pyridine-κ^2^<i>N</i>,<i>P</i>]rhodium(I) tetrafluoridoborate 1,2-dichloroethane monosolvate
Wei, Siping; Möller, Saskia; Heller, Detlef; Drexler, Hans-Joachim; IUCrData 1 (2016) x161318–; doi:10.1107/S2414314616013183

data_1543982
_publ_section_title
;
 (\h^2^,\h^2^-Cycloocta-1,5-diene)[2-(diphenylphosphanylmethyl)pyridine-\k^2^<i>N</i>,<i>P</i>]rhodium(I)
 tetrafluoridoborate 1,2-dichloroethane monosolvate
;
_journal_coeditor_code           BT4024
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161318
_journal_paper_doi               10.1107/S2414314616013183
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Rh (C8 H12) (C18 H16 N P)] B F4'
_chemical_formula_moiety         'C26 H28 N P Rh +, B F4 -'
_chemical_formula_sum            'C26 H28 B F4 N P Rh'
_chemical_formula_weight         575.18
_chemical_name_systematic
;(\h^2^,\h^2^-cycloocta-1,5-diene)[2-(diphenylphosphanylmethyl)pyridine-\k^2^<i>N</i>,<i>P</i>]rhodium(I) tetrafluoridoborate
1,2-dichloroethane monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                89.4020(10)
_cell_angle_beta                 88.9040(10)
_cell_angle_gamma                76.1210(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7638(2)
_cell_length_b                   9.2286(2)
_cell_length_c                   16.7192(3)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.27
_cell_volume                     1312.47(5)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17088
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.273
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       'part of block'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0262P)^2^+0.9042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                4973
_reflns_number_total             5176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4024sup1.cif
_cod_data_source_block           I
_cod_database_code               1543982
_cod_database_fobs_code          1543982
_shelx_hkl_checksum              18053
_shelx_res_checksum              88239
_shelxl_version_number           2.014