#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000572.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_2000572
loop_
_publ_author_name
'Clegg, W.'
'Straughan, B. P.'
'Yusoff, A. R.'
_publ_section_title
;
 Structure of a dichromium(II) complex with bridging betaine ligands,
 [Cr₂(O₂CCH₂NMe₃)₄(OH₂)₂][ZnCl₄]₂.2H₂O
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1896
_journal_page_last               1898
_journal_paper_doi               10.1107/S0108270192006103
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H48 Cr2 N4 O10,Cl8 Zn2,2(H2 O1)'
_chemical_formula_sum            'C20 H52 Cl8 Cr2 N4 O12 Zn2'
_chemical_formula_weight         1059
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.252(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6420(6)
_cell_length_b                   9.3595(5)
_cell_length_c                   21.0985(11)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2228.2(2)
_diffrn_measurement_device       Stoe-Siemens
_diffrn_measurement_method       ω/θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4817
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.09
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.95
_refine_ls_extinction_coef       'x = 4(1) x 10^-7^'
_refine_ls_extinction_method     'Fc^'^ = Fc/(1+xFc²/sin2θ)^0.25^'
_refine_ls_goodness_of_fit_obs   2.06
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2881
_refine_ls_R_factor_obs          0.0488
_refine_ls_shift/esd_max         0.051
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.00029F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0601
_reflns_number_observed          2881
_reflns_number_total             3909
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            mu1005.cif
_cod_data_source_block           mu1005a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00029F^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^(F) +
0.00029F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2228.2
_cod_database_code               2000572
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cr .44580(7) .59219(8) .52175(4) .0329(3)
Zn .16203(5) .10833(7) .65861(3) .0411(2)
O(11) .4581(3) .4615(4) .5991(2) .0400(10)
O(12) .5548(3) .2912(4) .5590(2) .0400(10)
C(11) .5085(4) .3419(5) .6017(2) .035(2)
C(12) .5115(4) .2607(5) .6642(2) .034(2)
N(1) .5716(3) .1190(4) .6743(2) .0360(10)
C(13) .7003(4) .1310(6) .6752(3) .048(2)
C(14) .5632(5) .0670(6) .7405(3) .052(2)
C(15) .5142(5) .0143(6) .6235(3) .057(2)
O(21) .2974(3) .4931(4) .4700(2) .0450(10)
O(22) .3963(3) .3220(4) .4328(2) .0420(10)
C(21) .3030(5) .3837(5) .4368(2) .037(2)
C(22) .1903(5) .3160(6) .3976(3) .047(2)
N(2) .0838(4) .4115(5) .3761(2) .041(2)
C(23) -.0113(5) .3270(8) .3301(3) .065(3)
C(24) .1136(6) .5386(7) .3398(3) .067(3)
C(25) .0376(6) .4603(10) .4325(4) .086(3)
O(3) .3314(4) .7480(4) .5589(2) .062(2)
Cl(1) .26080(10) -.1022(2) .68970(10) .0590(10)
Cl(2) -.03130(10) .0711(2) .65000(10) .0720(10)
Cl(3) .2004(2) .1854(2) .56530(10) .0820(10)
Cl(4) .2319(2) .2733(2) .73620(10) .0990(10)
O(4) .1366(11) .8719(11) .5014(5) .343(8)
H(12a) .4308 .2456 .6659 ?
H(12b) .5504 .3209 .6999 ?
H(13a) .7118 .1520 .6326 ?
H(13b) .7324 .0384 .6889 ?
H(13c) .7398 .2018 .7058 ?
H(14a) .6020 -.0241 .7483 ?
H(14b) .4815 .0566 .7412 ?
H(14c) .6012 .1330 .7739 ?
H(15a) .4313 .0080 .6221 ?
H(15b) .5495 -.0787 .6318 ?
H(15c) .5237 .0492 .5823 ?
H(22a) .2072 .2759 .3590 ?
H(22b) .1694 .2408 .4237 ?
H(23a) -.0784 .3886 .3153 ?
H(23b) -.0323 .2498 .3550 ?
H(23c) .0127 .2892 .2930 ?
H(24a) .1790 .5939 .3643 ?
H(24b) .0435 .5967 .3296 ?
H(24c) .1308 .5059 .3000 ?
H(25a) .0905 .5153 .4656 ?
H(25b) .0299 .3659 .4488 ?
H(25c) -.0387 .5056 .4212 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(21) Cr O(3) 89.1(2)
Cl(1) Zn Cl(3) 109.50(10)
Cl(1) Zn Cl(4) 108.30(10)
Cl(3) Zn Cl(4) 107.70(10)
O(11) Cr O(3) 92.4(2)
O(11) Cr O(21) 92.30(10)
Cl(1) Zn Cl(2) 108.20(10)
Cl(2) Zn Cl(3) 113.10(10)
Cl(2) Zn Cl(4) 110.00(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cr O(11) 2.016(4)
Cr O(3) 2.243(5)
O(11) C(11) 1.259(6)
C(11) C(12) 1.514(7)
N(1) C(13) 1.498(7)
N(1) C(15) 1.485(7)
O(22) C(21) 1.251(7)
C(22) N(2) 1.505(7)
N(2) C(24) 1.500(8)
Zn Cl(1) 2.295(2)
Zn Cl(3) 2.243(2)
Cr O(21) 2.027(3)
O(12) C(11) 1.252(7)
C(12) N(1) 1.491(6)
N(1) C(14) 1.504(8)
O(21) C(21) 1.251(6)
C(21) C(22) 1.508(7)
N(2) C(23) 1.505(7)
N(2) C(25) 1.494(10)
Zn Cl(2) 2.241(2)
Zn Cl(4) 2.252(2)
