#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010021
loop_
_publ_author_name
'Mague, J.T.'
_publ_section_title
;
 fac-[Bis(dimethylphosphino)methane]bromotricarbonylmanganese(I)
 and -rhenium(I)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1391
_journal_page_last               1394
_journal_paper_doi               10.1107/S0108270193014039
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H14 Br1 Mn1 O3 P2'
_chemical_formula_sum            'C8 H14 Br Mn O3 P2'
_chemical_formula_weight         354.99
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.3329(7)
_cell_length_b                   11.199(2)
_cell_length_c                   12.3720(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.66
_cell_measurement_theta_min      11.77
_cell_volume                     1431.7(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1637
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.86
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.8208
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_description       block
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.651
_refine_ls_goodness_of_fit_obs   1.204
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1295
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F/[σ(I)² + (0.04F²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          1295
_reflns_number_total             1637
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cr1086.cif
_cod_data_source_block           cr1086_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F/[\s(I)^2^ + (0.04F^2^)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 4F/[\s(I)^2^ +
(0.04F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1431.7(5)
_cod_original_formula_sum        'C8 H14 Br1 Mn1 O3 P2'
_cod_database_code               2010021
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br .92419(6) .93454(6) .90643(5)
Mn .73287(7) .87972(7) .78910(6)
P(1) .87630(10) .76660(10) .68720(10)
P(2) .74480(10) .69030(10) .86380(10)
O(1) .7681(6) 1.1097(4) .6745(4)
O(2) .5137(5) .8074(5) .6560(4)
O(3) .5604(5) .9852(5) .9524(4)
C(1) .7541(6) 1.0212(5) .7178(5)
C(2) .5991(6) .8388(5) .7072(5)
C(3) .6283(6) .9455(6) .8893(5)
C(4) .8899(6) .6479(5) .7889(4)
C(5) .8180(8) .6967(7) .5641(5)
C(6) 1.0378(6) .8089(6) .6502(5)
C(7) .7738(7) .6615(6) 1.0062(5)
C(8) .6237(7) .5803(6) .8284(5)
H(4a) .9665 .6539 .8309
H(4b) .8841 .5701 .7585
H(5a) .8843 .6479 .5343
H(5b) .7445 .6488 .5800
H(5c) .7947 .7567 .5133
H(6a) 1.0819 .8385 .7119
H(6b) 1.0824 .7412 .6226
H(6c) 1.0344 .8691 .5962
H(7a) .6938 .6631 1.0442
H(7b) .8128 .5852 1.0144
H(7c) .8297 .7211 1.0346
H(8a) .6233 .5688 .7523
H(8b) .6431 .5068 .8631
H(8c) .5408 .6074 .8511
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Br Mn P(1) 86.86(5) yes
Br Mn P(2) 87.22(5) yes
Br Mn C(1) 88.4(2) yes
Br Mn C(2) 179.1(2) yes
Br Mn C(3) 88.5(2) yes
P(1) Mn P(2) 71.52(5) yes
P(1) Mn C(1) 97.7(2) yes
P(1) Mn C(2) 92.7(2) yes
P(1) Mn C(3) 168.3(2) yes
P(2) Mn C(1) 168.6(2) yes
P(2) Mn C(2) 91.9(2) yes
P(2) Mn C(3) 97.6(2) yes
C(1) Mn C(2) 92.4(3) yes
C(1) Mn C(3) 92.9(3) yes
C(2) Mn C(3) 91.8(3) yes
Mn C(1) O(1) 179.1(6) yes
Mn C(2) O(2) 177.0(6) yes
Mn C(3) O(3) 178.6(7) yes
Mn P(1) C(4) 94.1(2) no
Mn P(1) C(5) 118.6(3) no
Mn P(1) C(6) 126.0(3) no
C(4) P(1) C(5) 106.8(3) no
C(4) P(1) C(6) 107.1(3) no
C(5) P(1) C(6) 102.0(4) no
Mn P(2) C(4) 94.6(2) no
Mn P(2) C(7) 124.0(2) no
Mn P(2) C(8) 119.3(3) no
C(4) P(2) C(7) 108.1(3) no
C(4) P(2) C(8) 105.5(3) no
C(7) P(2) C(8) 103.1(3) no
P(1) C(4) P(2) 95.5(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br Mn 2.5280(10) yes
Mn P(1) 2.322(2) yes
Mn P(2) 2.317(2) yes
Mn C(1) 1.827(6) yes
Mn C(2) 1.774(7) yes
Mn C(3) 1.802(7) yes
P(1) C(4) 1.835(6) no
P(1) C(5) 1.815(7) no
P(1) C(6) 1.794(7) no
P(2) C(4) 1.825(6) no
P(2) C(7) 1.817(6) no
P(2) C(8) 1.811(7) no
O(1) C(1) 1.135(8) no
O(2) C(2) 1.142(8) no
O(3) C(3) 1.140(8) no
