[1<small>L</small>-3,4-Bis-<i>O</i>-(diphenylphosphino)-1,2,5,6-tetra-<i>O</i>-methyl-<i>chiro</i>-inositol-κ^2^<i>P</i>,<i>P</i>'][η^4^-(<i>Z</i>,<i>Z</i>)-cycloocta-1,5-diene]rhodium(I) tetrafluoridoborate chloroform solvate
Gainsford, Graeme J.; Lensink, Cees; Falshaw, Andrew F.; Acta Crystallographica Section C 63 (2007) m331–m334; doi:10.1107/S0108270107026170

data_2016028
_publ_section_title
;[1<small>L</small>-3,4-Bis-<i>O</i>-(diphenylphosphino)-1,2,5,6-tetra-<i>O</i>-methyl-<i>chiro</i>-inositol-\k^2^<i>P</i>,<i>P</i>'][\h^4^-(<i>Z</i>,<i>Z</i>)-cycloocta-1,5-diene]rhodium(I)
 tetrafluoridoborate chloroform solvate
;
_journal_coeditor_code           FA3095
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m331
_journal_page_last               m334
_journal_paper_doi               10.1107/S0108270107026170
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Rh (C8 H12) (C34 H38 O6 P2)] B F4, C H Cl3'
_chemical_formula_moiety         'C42 H50 O6 P2 Rh +, B F4 -, C H Cl3'
_chemical_formula_sum            'C43 H51 B Cl3 F4 O6 P2 Rh'
_chemical_formula_weight         1021.85
_chemical_name_systematic
;
[1L-3,4-Bis(O-diphenylphosphino)-1,2,5,6-tetra-O-methyl-chiro-inositol-
\k^2^P,P'][\h^4^-(Z,Z)-cycloocta-1,5-diene]rhodium(I) tetrafluoroborate
chloroform solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.596(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3231(17)
_cell_length_b                   26.611(6)
_cell_length_c                   18.218(4)
_cell_measurement_reflns_used    6137
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.24
_cell_volume                     4518.1(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 2001)'
_computing_data_reduction
;
SAINT (Siemens, 2001) and SADABS (Sheldrick, 1996)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Bruno <i>et al.</i>,
2002)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      158(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19306
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.481
_refine_ls_abs_structure_details 'Flack (1983), 6332 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         15833
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+25.1837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                13832
_reflns_number_total             15833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4518.0(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016028
_cod_database_fobs_code          2016028