#------------------------------------------------------------------------------
#$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010184.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_2010184
loop_
_publ_author_name
'Cotton, F.A.'
'Wojtczak, W.A.'
_publ_section_title
;
 Two zirconium(IV) complexes, [Zr~2~Cl~8~(PMe~3~)~4~] and
 <i>trans</i>-[ZrI~4~(PMe~2~Ph)~2~]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1662
_journal_page_last               1664
_journal_paper_doi               10.1107/S0108270194003963
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H22 I4 P2 Zr'
_chemical_formula_weight         875.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 122.060(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   20.598(4)
_cell_length_b                   9.4310(10)
_cell_length_c                   15.307(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17
_cell_measurement_theta_min      15.5
_cell_volume                     2520.0(8)
_diffrn_measurement_device       'Syntex P3/F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1776
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        '-26% overall'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.405
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   'psi scans at chi = 90\%'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.423
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1403
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0616
_reflns_number_observed          1403
_reflns_number_total             1602
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            hr1002.cif
_cod_data_source_block           hr1002_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\s^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2520.1(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010184
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr .250 .250 .500
I(1) .13660(5) .20192(9) .29510(5)
I(2) .21079(4) -.00381(7) .55428(5)
P(1) .35080(10) .0844(3) .4760(2)
C(10) .4249(7) -.0010(10) .5951(9)
C(11) .3063(6) -.0650(10) .3845(8)
C(12) .4016(4) .1840(10) .4306(5)
C(13) .4695(5) .2540(10) .5008(7)
C(14) .5066(6) .3350(10) .4660(9)
C(15) .4791(5) .3540(10) .3648(8)
C(16) .4139(6) .2870(10) .2955(7)
C(17) .3724(6) .2000(10) .3241(8)
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
I(1) Zr I(2) 89.62(2) yes
I(1) Zr I(2)' 90.38(2) yes
I(1) Zr P(1) 89.90(4) yes
I(1) Zr P(1)' 90.10(4) yes
I(2) Zr P(1) 84.93(6) yes
I(2) Zr P(1)' 95.07(6) yes
I(1) Zr I(1)' 180.0 no
I(2) Zr I(2)' 180.0 no
P(1) Zr P(1)' 180.0 no
Zr P(1) C(10) 113.8(5) no
Zr P(1) C(11) 115.1(4) no
Zr P(1) C(12) 112.7(3) no
C(10) P(1) C(11) 103.7(5) no
C(10) P(1) C(12) 105.4(5) no
C(11) P(1) C(12) 105.2(5) no
P(1) C(12) C(13) 120.0(7) no
P(1) C(12) C(17) 121.4(7) no
C(13) C(12) C(17) 118.0(10) no
C(12) C(13) C(14) 120.0(9) no
C(13) C(14) C(15) 122.7(9) no
C(14) C(15) C(16) 118.0(10) no
C(15) C(16) C(17) 123.0(10) no
C(12) C(17) C(16) 117.6(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr I(1) 2.7787(6) yes
Zr I(2) 2.7902(7) yes
Zr P(1) 2.774(3) yes
P(1) C(10) 1.830(10) no
P(1) C(11) 1.850(10) no
P(1) C(12) 1.800(10) no
C(12) C(13) 1.400(10) no
C(12) C(17) 1.410(10) no
C(13) C(14) 1.37(2) no
C(14) C(15) 1.35(2) no
C(15) C(16) 1.350(10) no
C(16) C(17) 1.41(2) no