#------------------------------------------------------------------------------
#$Date: 2022-10-03 16:40:12 +0200 (Mon 03 de Oct de 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010183.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_2010183
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            'C12 H36 Cl8 P4 Zr2'
_chemical_formula_weight         770.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 93.400(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.2200(10)
_cell_length_b                   16.579(2)
_cell_length_c                   11.1920(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     1522.6(3)
_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  0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1892
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        '-36.4% overall'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   'psi scans at chi = 90\%'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.801
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1395
_refine_ls_R_factor_obs          0.0288
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0376
_reflns_number_observed          1395
_reflns_number_total             1640
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            hr1002.cif
_cod_data_source_block           hr1002_structure_1_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010183
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr .03610(7) .09081(3) .13616(4)
Cl(1) .1338(2) -.05301(9) .06700(10)
Cl(2) .1697(2) .04300(10) .32280(10)
Cl(3) -.1827(2) .18930(9) .13970(10)
Cl(4) .2346(2) .14240(10) .00330(10)
P(1) .1686(2) .22560(10) .24770(10)
P(2) -.2130(2) .00990(10) .24930(10)
C(10) .0698(9) .2524(5) .3822(6)
C(11) .3831(8) .2198(5) .2962(7)
C(12) .1580(10) .3168(4) .1587(7)
C(20) -.4153(8) .0047(5) .1742(6)
C(21) -.2515(9) .0649(5) .3854(6)
C(22) -.1719(9) -.0909(4) .3048(6)
H(10) .090(10) .207(5) .439(7)
H(11) -.050(10) .269(5) .367(7)
H(12) .110(10) .301(5) .421(7)
H(13) .410(10) .178(5) .353(7)
H(14) .410(10) .267(5) .328(7)
H(15) .430(10) .218(5) .227(7)
H(16) .060(10) .325(6) .130(8)
H(17) .190(10) .361(5) .208(8)
H(18) .190(10) .309(5) .090(8)
H(20) -.440(10) .052(5) .139(7)
H(21) -.400(10) -.027(5) .104(7)
H(22) -.470(10) -.017(5) .234(7)
H(23) -.330(10) .045(5) .421(7)
H(24) -.160(10) .061(5) .431(7)
H(25) -.280(10) .114(5) .364(7)
H(26) -.250(10) -.101(5) .343(7)
H(27) -.160(10) -.126(5) .245(7)
H(28) -.100(10) -.092(5) .356(7)
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
Cl(1) Zr Cl(1)' 72.06(5) yes
Cl(1) Zr Cl(2) 80.11(5) yes
Cl(1) Zr Cl(3) 147.94(5) yes
Cl(1) Zr Cl(4) 84.93(5) yes
Cl(1) Zr P(1) 138.18(5) yes
Cl(1) Zr P(2) 86.75(5) yes
Cl(1)' Zr Cl(2) 147.19(5) yes
Cl(1)' Zr Cl(3) 79.73(5) yes
Cl(1)' Zr Cl(4) 84.13(5) yes
Cl(1)' Zr P(1) 138.53(5) yes
Cl(1)' Zr P(2) 85.04(5) yes
Cl(2) Zr Cl(3) 120.08(6) yes
Cl(2) Zr Cl(4) 110.78(6) yes
Cl(2) Zr P(1) 74.27(5) yes
Cl(2) Zr P(2) 76.22(5) yes
Cl(3) Zr Cl(4) 107.37(6) yes
Cl(3) Zr P(1) 73.79(5) yes
Cl(3) Zr P(2) 75.74(5) yes
Cl(4) Zr P(1) 74.31(5) yes
Cl(4) Zr P(2) 167.96(5) yes
P(1) Zr P(2) 117.55(5) yes
Zr Cl(1) Zr' 107.94(5) yes
Zr P(1) C(12) 115.0(2) no
C(10) P(1) C(11) 103.9(3) no
C(10) P(1) C(12) 104.0(4) no
C(11) P(1) C(12) 103.0(4) no
Zr P(2) C(20) 119.0(2) no
Zr P(2) C(21) 107.8(3) no
Zr P(2) C(22) 118.0(2) no
C(20) P(2) C(21) 102.2(3) no
C(20) P(2) C(22) 105.2(3) no
C(21) P(2) C(22) 102.3(3) no
Zr P(1) C(10) 113.1(2) no
Zr P(1) C(11) 116.4(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr Cl(1) 2.646(2) yes
Zr Cl(1)' 2.6710(10) yes
Zr Cl(2) 2.434(2) yes
Zr Cl(3) 2.431(2) yes
Zr Cl(4) 2.427(2) yes
Zr P(1) 2.752(2) yes
Zr P(2) 2.811(2) yes
P(1) C(10) 1.808(7) no
P(1) C(11) 1.816(7) no
P(1) C(12) 1.810(7) no
P(2) C(20) 1.820(7) no
P(2) C(21) 1.820(7) no
P(2) C(22) 1.808(7) no
C(10) H(10) 1.00(8) no
C(10) H(11) 1.04(8) no
C(10) H(12) 0.96(8) no
C(11) H(13) 0.96(9) no
C(11) H(14) 0.88(9) no
C(11) H(15) 0.88(9) no
C(12) H(16) 0.87(8) no
C(12) H(17) 0.95(9) no
C(12) H(18) 0.84(9) no
C(20) H(20) 0.89(8) no
C(20) H(21) 0.96(8) no
C(20) H(22) 0.89(8) no
C(21) H(23) 0.88(8) no
C(21) H(24) 0.92(8) no
C(21) H(25) 0.87(8) no
C(22) H(26) 0.83(8) no
C(22) H(27) 0.90(8) no
C(22) H(28) 0.79(8) no
