#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002000
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 374
_journal_page_last 376
_publ_section_title
;
Dimanganese-octacarbonyl Compounds with Bridging Cyclohexylphosphanes
;
loop_
_publ_author_name
'Fl\"orke, Ulrich'
'Haupt, Hans-J\"urgen'
_chemical_name_systematic
;
Bis(mu-cyclohexylphosphanido)-octacarbonyl-dimanganese
;
_chemical_formula_sum 'C20 H24 Mn2 O8 P2'
_chemical_formula_weight 564.2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_cell_length_a 8.5550(10)
_cell_length_b 8.6040(10)
_cell_length_c 9.8690(10)
_cell_angle_alpha 103.120(10)
_cell_angle_beta 115.150(10)
_cell_angle_gamma 102.190(10)
_cell_volume 600.1(2)
_cell_formula_units_Z 1
_cell_measurement_reflns_used 30
_cell_measurement_theta_min 7
_cell_measurement_theta_max 17
_cell_measurement_temperature 293
_exptl_crystal_description prism
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.33
_exptl_crystal_size_mid 0.27
_exptl_crystal_size_min 0.15
_exptl_crystal_density_diffrn 1.561
_exptl_crystal_F_000 288
_exptl_absorpt_coefficient_mu 1.18
_exptl_absorpt_correction_type 'empirical via \y-scans'
_exptl_absorpt_correction_T_min 0.80
_exptl_absorpt_correction_T_max 0.94
_diffrn_radiation_type 'Molybdenum K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'Siemens R3m/V diffractometer'
_diffrn_measurement_method \w-2\q
_diffrn_reflns_number 4273
_diffrn_reflns_av_R_equivalents 0.013
_diffrn_reflns_theta_max 27.5
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 12
_diffrn_standards_number 3
_diffrn_standards_interval_count 400
_diffrn_standards_decay_% 0
_reflns_number_total 2765
_reflns_number_observed 2366
_reflns_observed_criterion F>4\s(F)
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_R_factor_obs 0.024
_refine_ls_wR_factor_obs 0.028
_refine_ls_goodness_of_fit_obs 1.520
_refine_ls_number_reflns 2366
_refine_ls_number_parameters 148
_refine_ls_weighting_scheme 'calc w = 1/[\S^2^(F)+0.0001F^2^]'
_refine_ls_shift/esd_max 0.001
_refine_diff_density_max 0.23
_refine_diff_density_min -0.22
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Mn1 0.07900(10)
  0.90460(10)
0.15670(10)
  0.0320(10)
   Uani Mn
P1 0.14100(10)
 1.16710(10)
   0.11660(10)
 0.0300(10)
  Uani P
C1 0.2469(3) 0.9904(2) 0.3707(2) 0.0430(10)
  Uani C
O1 0.3427(2) 1.0406(2) 0.5062(2) 0.0570(10)
  Uani O
C2 0.0171(2) 0.6905(2) 0.1621(2) 0.0390(10)
  Uani C
O2 -0.0128(2) 0.5589(2) 0.1708(2) 0.0570(10)
   Uani O
C3 0.2430(3) 0.8615(2) 0.0911(2) 0.0400(10)
  Uani C
O3 0.3429(2) 0.8342(2) 0.0493(2) 0.0720(10)
  Uani O
C4 -0.0904(3) 0.9630(2) 0.2056(2) 0.0410(10)
   Uani C
O4 -0.1919(2) 1.0031(2) 0.2389(2) 0.0740(10)
   Uani O
C11 0.3840(2) 1.2880(2) 0.1787(2) 0.0330(10)
   Uani C
C12 0.5272(3) 1.2872(3) 0.3376(2) 0.0430(10)
   Uani C
C13 0.7230(3) 1.3903(3) 0.3834(3) 0.0490(10)
   Uani C
C14 0.7425(3) 1.5706(3) 0.3891(2) 0.0430(10)
   Uani C
C15 0.6028(3) 1.5715(3) 0.2315(3) 0.0490(10)
   Uani C
C16 0.4067(3) 1.4719(2) 0.1874(2) 0.0410(10)
   Uani C
H1 0.116(3)   1.280(3)   0.216(3)   0.080 Uiso H
H11 0.4069 1.2298 0.0976 0.080 Uiso H
H12A 0.5019 1.3356 0.4204 0.080 Uiso H
H12B 0.5188 1.1717 0.3279 0.080 Uiso H
H13A 0.7521 1.3358 0.3055 0.080 Uiso H
H13B 0.8075 1.3934 0.4870 0.080 Uiso H
H14A 0.8642 1.6284 0.4106 0.080 Uiso H
H14B 0.7234 1.6286 0.4729 0.080 Uiso H
H15A 0.6133 1.6871 0.2399 0.080 Uiso H
H15B 0.6272 1.5203 0.1489 0.080 Uiso H
H16A 0.3217 1.4712 0.0850 0.080 Uiso H
H16B 0.3803 1.5267 0.2673 0.080 Uiso H