#------------------------------------------------------------------------------
#$Date: 2017-03-27 08:13:23 +0300 (Mon, 27 Mar 2017) $
#$Revision: 194538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200258.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_2200258
loop_
_publ_author_name
'Larsson, Krister'
_publ_section_title
;
 Infinite chain of [Ba{Cr(ox)₂(phen)}₂]ₙ
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m195
_journal_page_last               m197
_journal_paper_doi               10.1107/S1600536801005931
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ba {Cr (C2 O4) (C12 H8 N2)}2 (H2 O)6]'
_chemical_formula_moiety         'Ba 2+, 2C16 H8 Cr N2 O8 1-, 6H2 O'
_chemical_formula_sum            'C32 H28 Ba Cr2 N4 O22'
_chemical_formula_weight         1061.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.367(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.1127(18)
_cell_length_b                   10.1535(6)
_cell_length_c                   14.6165(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3.1
_cell_volume                     3872.0(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0277
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4442
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        21
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  .7604
_exptl_absorpt_correction_T_min  .5925
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_gt           .0440
_refine_ls_shift/su_max          .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0627P)²+13.8292P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1254
_reflns_number_gt                2749
_reflns_number_total             4203
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br6013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200258
_cod_database_fobs_code          2200258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ba1 .0000 .19519(4) .2500 .04879(17) Uani d S 1 . . Ba 0
Cr1 .12873(2) -.30660(7) .31223(5) .03088(18) Uani d . 1 . . Cr 0
O31 .08888(13) -.2245(3) .2111(2) .0419(8) Uani d . 1 . . O 0
O41 .13193(12) -.4773(3) .2522(2) .0377(7) Uani d . 1 . . O 0
O30 .12214(13) -.1320(3) .3675(2) .0406(8) Uani d . 1 . . O 0
O40 .06779(12) -.3803(3) .3649(2) .0440(8) Uani d . 1 . . O 0
O42 .01774(13) -.5577(4) .3532(3) .0539(10) Uani d . 1 . . O 0
O43 .08790(14) -.6623(3) .2355(3) .0539(10) Uani d . 1 . . O 0
O32 .08312(15) .0601(4) .3428(3) .0576(11) Uani d . 1 . . O 0
O33 .04474(17) -.0415(4) .1793(3) .0674(12) Uani d . 1 . . O 0
N10 .19900(14) -.2695(3) .2577(3) .0307(8) Uani d . 1 . . N 0
C20 .22668(16) -.3678(4) .3985(3) .0303(9) Uani d . 1 . . C 0
N11 .17661(14) -.3707(4) .4188(3) .0330(8) Uani d . 1 . . N 0
C14 .32903(18) -.3626(5) .3474(4) .0411(11) Uani d . 1 . . C 0
H14 .3629 -.3627 .3300 .049 Uiso calc R 1 . . H 0
C16 .26598(18) -.4108(4) .4587(3) .0363(10) Uani d . 1 . . C 0
C15 .31785(18) -.4081(5) .4308(4) .0429(12) Uani d . 1 . . C 0
H15 .3440 -.4380 .4706 .051 Uiso calc R 1 . . H 0
C21 .23855(16) -.3161(4) .3115(3) .0276(8) Uani d . 1 . . C 0
C11 .2588(2) -.2188(5) .1437(3) .0426(12) Uani d . 1 . . C 0
H11 .2646 -.1862 .0856 .051 Uiso calc R 1 . . H 0
C19 .1640(2) -.4145(5) .5008(3) .0428(11) Uani d . 1 . . C 0
H19 .1297 -.4172 .5153 .051 Uiso calc R 1 . . H 0
C17 .2519(2) -.4555(5) .5455(3) .0443(12) Uani d . 1 . . C 0
H17 .2767 -.4840 .5884 .053 Uiso calc R 1 . . H 0
C30 .09358(18) -.0522(5) .3209(4) .0398(11) Uani d . 1 . . C 0
C12 .2987(2) -.2629(5) .1989(4) .0417(11) Uani d . 1 . . C 0
H12 .3320 -.2586 .1787 .050 Uiso calc R 1 . . H 0
C10 .2089(2) -.2232(5) .1754(3) .0389(11) Uani d . 1 . . C 0
H10 .1820 -.1928 .1377 .047 Uiso calc R 1 . . H 0
C18 .2015(2) -.4564(5) .5655(4) .0490(13) Uani d . 1 . . C 0
H18 .1919 -.4851 .6227 .059 Uiso calc R 1 . . H 0
C31 .07281(18) -.1075(5) .2282(4) .0419(11) Uani d . 1 . . C 0
C13 .28988(17) -.3142(4) .2850(3) .0324(9) Uani d . 1 . . C 0
C40 .05581(17) -.4951(5) .3340(4) .0407(11) Uani d . 1 . . C 0
C41 .09411(16) -.5538(5) .2681(4) .0370(11) Uani d . 1 . . C 0
O1 .36785(19) .2633(7) .5205(3) .0965(18) Uani d . 1 . . O 2
O2 .4493(2) .1237(7) .4398(3) .101(2) Uani d . 1 . . O 2
O3 .0172(3) .1943(6) .0574(5) .120(2) Uani d . 1 . . O 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr .3209 .6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 -4 -7
-1 -5 -6
4 -4 -5
4 -4 -7
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O43 Ba1 O43 1_565 2_565 115.97(15) ?
O43 Ba1 O32 1_565 2 147.28(13) ?
O43 Ba1 O32 2_565 2 70.54(12) ?
O43 Ba1 O32 1_565 . 70.54(12) ?
O43 Ba1 O32 2_565 . 147.28(13) ?
O32 Ba1 O32 2 . 122.73(15) ?
O43 Ba1 O3 1_565 . 76.04(19) ?
O43 Ba1 O3 2_565 . 104.15(18) ?
O32 Ba1 O3 2 . 71.35(19) ?
O32 Ba1 O3 . . 108.47(18) ?
O43 Ba1 O3 1_565 2 104.15(18) ?
O43 Ba1 O3 2_565 2 76.04(19) ?
O32 Ba1 O3 2 2 108.47(18) ?
O32 Ba1 O3 . 2 71.36(19) ?
O3 Ba1 O3 . 2 179.7(3) ?
O43 Ba1 O33 1_565 . 93.41(12) ?
O43 Ba1 O33 2_565 . 145.54(12) ?
O32 Ba1 O33 2 . 75.00(12) ?
O32 Ba1 O33 . . 57.29(11) y
O3 Ba1 O33 . . 64.10(16) ?
O3 Ba1 O33 2 . 115.58(17) ?
O43 Ba1 O33 1_565 2 145.54(12) ?
O43 Ba1 O33 2_565 2 93.41(12) ?
O32 Ba1 O33 2 2 57.29(11) ?
O32 Ba1 O33 . 2 75.00(12) ?
O3 Ba1 O33 . 2 115.58(17) ?
O3 Ba1 O33 2 2 64.10(16) ?
O33 Ba1 O33 . 2 67.0(2) ?
O43 Ba1 O42 1_565 1_565 58.33(11) y
O43 Ba1 O42 2_565 1_565 67.96(11) ?
O32 Ba1 O42 2 1_565 138.49(11) ?
O32 Ba1 O42 . 1_565 93.73(11) ?
O3 Ba1 O42 . 1_565 118.43(16) ?
O3 Ba1 O42 2 1_565 61.91(15) ?
O33 Ba1 O42 . 1_565 146.51(11) ?
O33 Ba1 O42 2 1_565 125.60(12) ?
O43 Ba1 O42 1_565 2_565 67.96(11) ?
O43 Ba1 O42 2_565 2_565 58.33(11) ?
O32 Ba1 O42 2 2_565 93.73(11) ?
O32 Ba1 O42 . 2_565 138.49(11) ?
O3 Ba1 O42 . 2_565 61.91(15) ?
O3 Ba1 O42 2 2_565 118.43(16) ?
O33 Ba1 O42 . 2_565 125.60(12) ?
O33 Ba1 O42 2 2_565 146.51(11) ?
O42 Ba1 O42 1_565 2_565 63.75(16) ?
O40 Cr1 O41 . . 83.52(14) y
O40 Cr1 O30 . . 95.62(15) ?
O41 Cr1 O30 . . 176.56(14) ?
O40 Cr1 O31 . . 92.56(15) ?
O41 Cr1 O31 . . 94.00(14) ?
O30 Cr1 O31 . . 82.70(14) y
O40 Cr1 N11 . . 93.45(15) ?
O41 Cr1 N11 . . 91.37(15) ?
O30 Cr1 N11 . . 92.01(14) ?
O31 Cr1 N11 . . 172.36(14) ?
O40 Cr1 N10 . . 167.71(15) ?
O41 Cr1 N10 . . 86.16(14) ?
O30 Cr1 N10 . . 95.06(14) ?
O31 Cr1 N10 . . 94.81(15) ?
N11 Cr1 N10 . . 80.11(15) y
C31 O31 Cr1 . . 114.4(3) ?
C41 O41 Cr1 . . 114.1(3) ?
C30 O30 Cr1 . . 114.4(3) ?
C40 O40 Cr1 . . 113.7(3) ?
C40 O42 Ba1 . 1_545 115.9(3) ?
C41 O43 Ba1 . 1_545 123.5(3) ?
C30 O32 Ba1 . . 119.9(3) ?
C31 O33 Ba1 . . 119.7(4) ?
C10 N10 C21 . . 118.4(4) ?
C10 N10 Cr1 . . 128.6(3) ?
C21 N10 Cr1 . . 112.4(3) ?
N11 C20 C16 . . 123.1(4) ?
N11 C20 C21 . . 116.9(4) ?
C16 C20 C21 . . 119.9(4) ?
C19 N11 C20 . . 118.8(4) ?
C19 N11 Cr1 . . 128.4(3) ?
C20 N11 Cr1 . . 112.8(3) ?
C15 C14 C13 . . 121.3(4) ?
C20 C16 C17 . . 117.1(5) ?
C20 C16 C15 . . 119.6(4) ?
C17 C16 C15 . . 123.3(5) ?
C14 C15 C16 . . 120.5(4) ?
N10 C21 C13 . . 123.1(4) ?
N10 C21 C20 . . 117.2(4) ?
C13 C21 C20 . . 119.7(4) ?
C12 C11 C10 . . 119.5(4) ?
N11 C19 C18 . . 121.2(5) ?
C18 C17 C16 . . 119.1(5) ?
O32 C30 O30 . . 125.8(5) ?
O32 C30 C31 . . 119.7(5) ?
O30 C30 C31 . . 114.4(4) ?
C11 C12 C13 . . 120.3(5) ?
N10 C10 C11 . . 122.1(4) ?
C17 C18 C19 . . 120.6(5) ?
O33 C31 O31 . . 126.2(5) ?
O33 C31 C30 . . 120.1(5) ?
O31 C31 C30 . . 113.6(4) ?
C12 C13 C21 . . 116.7(4) ?
C12 C13 C14 . . 124.4(4) ?
C21 C13 C14 . . 118.9(4) ?
O42 C40 O40 . . 125.5(5) ?
O42 C40 C41 . . 119.9(5) ?
O40 C40 C41 . . 114.7(4) ?
O43 C41 O41 . . 124.8(5) ?
O43 C41 C40 . . 121.4(4) ?
O41 C41 C40 . . 113.8(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 O43 1_565 2.729(4) y
Ba1 O32 . 2.861(4) y
Ba1 O3 . 2.869(7) y
Ba1 O33 . 2.883(4) y
Ba1 O42 1_565 2.955(4) y
Cr1 O40 . 1.946(3) y
Cr1 O41 . 1.946(3) y
Cr1 O30 . 1.959(3) y
Cr1 O31 . 1.959(3) y
Cr1 N11 . 2.062(4) y
Cr1 N10 . 2.065(4) y
O31 C31 . 1.288(6) ?
O41 C41 . 1.285(5) ?
O30 C30 . 1.278(6) ?
O40 C40 . 1.284(6) ?
O42 C40 . 1.223(6) ?
O42 Ba1 1_545 2.955(4) ?
O43 C41 . 1.209(6) ?
O43 Ba1 1_545 2.729(4) ?
O32 C30 . 1.219(6) ?
O33 C31 . 1.206(6) ?
N10 C10 . 1.327(6) ?
N10 C21 . 1.357(6) ?
C20 N11 . 1.353(6) ?
C20 C16 . 1.395(6) ?
C20 C21 . 1.422(6) ?
N11 C19 . 1.332(6) ?
C14 C15 . 1.348(7) ?
C14 C13 . 1.428(7) ?
C16 C17 . 1.410(7) ?
C16 C15 . 1.431(7) ?
C21 C13 . 1.410(6) ?
C11 C12 . 1.368(7) ?
C11 C10 . 1.400(7) ?
C19 C18 . 1.398(8) ?
C17 C18 . 1.359(8) ?
C30 C31 . 1.544(7) ?
C12 C13 . 1.391(7) ?
C40 C41 . 1.538(7) ?
