#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007211.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_2007211
loop_
_publ_author_name
'Ward, Michael D.'
'Mann, Karen L. V.'
'Jeffery, John C.'
'McCleverty, Jon A.'
_publ_section_title
;
 A Dinuclear Indium(III) Complex with Two Pyrazolate Bridging Ligands
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              601
_journal_page_last               603
_journal_paper_doi               10.1107/S0108270197019185
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety
'[In2 Cl4 (C8 H6 N3 )2 (C3 H7 N O )2 ] , 2C3 H7 N O'
_chemical_formula_sum            'C28 H40 Cl4 In2 N10 O4'
_chemical_formula_weight         952.14
_chemical_name_systematic
;
Tetrachloro-bis[3-(2-pyridyl)pyrazolato]-bis(N,N'-dimethyformamide)
diindium(III) bis(N,N'-dimethyformamide) solvate
;
_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                90.00
_cell_angle_beta                 101.845(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.639(3)
_cell_length_b                   13.143(2)
_cell_length_c                   15.1992(14)
_cell_measurement_reflns_used    340
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     3839.6(9)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART area detector'
_diffrn_measurement_method       'ω rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12182
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_obs          .0275
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0344P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0696
_refine_ls_wR_factor_obs         .0643
_reflns_number_observed          3485
_reflns_number_total             4394
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1206.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0344P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0344P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007211
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
In1 .482967(10) .159116(14) .011166(12) .01697(7) Uani d . 1 . In
Cl2 .37150(4) .16316(6) -.09772(5) .0286(2) Uani d . 1 . Cl
O31 .58865(11) .15584(15) .09960(13) .0286(5) Uani d . 1 . O
N21 .53069(12) .2721(2) -.07367(15) .0212(5) Uani d . 1 . N
N11 .53585(12) .0672(2) -.07778(14) .0177(5) Uani d . 1 . N
C23 .5884(2) .2906(2) -.1969(2) .0253(7) Uani d . 1 . C
H23 .6102(2) .2601(2) -.2407(2) .030 Uiso calc R 1 . H
C15 .56259(15) .1192(2) -.1386(2) .0191(6) Uani d . 1 . C
C25 .5525(2) .4378(2) -.1263(2) .0301(7) Uani d . 1 . C
H25 .5487(2) .5095(2) -.1213(2) .036 Uiso calc R 1 . H
C22 .56095(15) .2305(2) -.1373(2) .0204(6) Uani d . 1 . C
C26 .5271(2) .3740(2) -.0689(2) .0268(7) Uani d . 1 . C
H26 .5062(2) .4033(2) -.0238(2) .032 Uiso calc R 1 . H
C24 .5836(2) .3957(2) -.1914(2) .0287(7) Uani d . 1 . C
H24 .6014(2) .4381(2) -.2319(2) .034 Uiso calc R 1 . H
O41 .1312(2) .9647(2) .1422(2) .0588(8) Uani d . 1 . O
C42 .1551(2) 1.0223(3) .0949(2) .0423(9) Uani d . 1 . C
H42 .1393(2) 1.0907(3) .0920(2) .051 Uiso calc R 1 . H
N43 .20180(15) .9980(2) .0463(2) .0405(7) Uani d . 1 . N
C44 .2266(2) .8933(3) .0449(3) .0572(11) Uani d . 1 . C
H44A .2605(2) .8889(3) .0059(3) .086 Uiso calc R 1 . H
H44B .1872(2) .8483(3) .0218(3) .086 Uiso calc R 1 . H
H44C .2486(2) .8724(3) .1060(3) .086 Uiso calc R 1 . H
C45 .2267(2) 1.0732(4) -.0100(3) .0710(14) Uani d . 1 . C
H45A .2606(2) 1.0416(4) -.0406(3) .107 Uiso calc R 1 . H
H45B .2488(2) 1.1296(4) .0276(3) .107 Uiso calc R 1 . H
H45C .1874(2) 1.0992(4) -.0548(3) .107 Uiso calc R 1 . H
Cl1 .44841(4) .29043(5) .10723(5) .0307(2) Uani d . 1 . Cl
C14 .5889(2) .0521(2) -.1939(2) .0280(7) Uani d . 1 . C
H14 .6108(2) .0679(2) -.2424(2) .034 Uiso calc R 1 . H
N33 .67500(14) .2001(2) .2147(2) .0340(6) Uani d . 1 . N
C32 .6147(2) .2158(2) .1607(2) .0287(7) Uani d . 1 . C
H32 .5897(2) .2759(2) .1685(2) .034 Uiso calc R 1 . H
C34 .7149(2) .1094(3) .2075(3) .0541(11) Uani d . 1 . C
H34A .7580(2) .1109(3) .2532(3) .081 Uiso calc R 1 . H
H34B .7261(2) .1064(3) .1476(3) .081 Uiso calc R 1 . H
H34C .6876(2) .0493(3) .2166(3) .081 Uiso calc R 1 . H
C35 .7026(2) .2744(3) .2847(2) .0586(12) Uani d . 1 . C
H35A .7477(2) .2508(3) .3188(2) .088 Uiso calc R 1 . H
H35B .6701(2) .2819(3) .3254(2) .088 Uiso calc R 1 . H
H35C .7085(2) .3401(3) .2568(2) .088 Uiso calc R 1 . H
N12 .54341(13) -.0332(2) -.09284(15) .0202(5) Uani d . 1 . N
C13 .5758(2) -.0422(2) -.1623(2) .0289(7) Uani d . 1 . C
H13 .5879(2) -.1049(2) -.1861(2) .035 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N12 In1 N11 5_655 . 97.38(8) yes
N12 In1 O31 5_655 . 86.73(8) yes
N11 In1 O31 . . 82.12(8) yes
N12 In1 N21 5_655 . 168.38(8) yes
N11 In1 N21 . . 73.36(8) yes
O31 In1 N21 . . 85.07(8) yes
N12 In1 Cl1 5_655 . 93.88(6) yes
N11 In1 Cl1 . . 165.55(6) yes
O31 In1 Cl1 . . 89.53(6) yes
N21 In1 Cl1 . . 94.27(6) yes
N12 In1 Cl2 5_655 . 96.68(7) yes
N11 In1 Cl2 . . 93.72(6) yes
O31 In1 Cl2 . . 174.96(5) yes
N21 In1 Cl2 . . 91.02(6) yes
Cl1 In1 Cl2 . . 93.94(3) yes
C32 O31 In1 . . 128.8(2) yes
C26 N21 C22 . . 118.6(2) ?
C26 N21 In1 . . 125.7(2) ?
C22 N21 In1 . . 115.6(2) ?
C15 N11 N12 . . 108.0(2) ?
C15 N11 In1 . . 116.1(2) ?
N12 N11 In1 . . 135.6(2) ?
C24 C23 C22 . . 119.0(3) ?
N11 C15 C14 . . 109.9(2) ?
N11 C15 C22 . . 119.2(2) ?
C14 C15 C22 . . 130.8(2) ?
C26 C25 C24 . . 118.8(3) ?
N21 C22 C23 . . 121.5(3) ?
N21 C22 C15 . . 115.3(2) ?
C23 C22 C15 . . 123.2(2) ?
N21 C26 C25 . . 122.9(3) ?
C25 C24 C23 . . 119.2(3) ?
O41 C42 N43 . . 125.5(4) ?
C42 N43 C45 . . 121.1(3) ?
C42 N43 C44 . . 120.2(3) ?
C45 N43 C44 . . 118.6(3) ?
C13 C14 C15 . . 104.0(2) ?
C32 N33 C34 . . 121.1(3) ?
C32 N33 C35 . . 120.1(3) ?
C34 N33 C35 . . 118.7(3) ?
O31 C32 N33 . . 123.2(3) ?
C13 N12 N11 . . 107.7(2) ?
C13 N12 In1 . 5_655 125.7(2) ?
N11 N12 In1 . 5_655 126.4(2) ?
N12 C13 C14 . . 110.4(2) ?
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
In1 N12 5_655 2.193(2) yes
In1 N11 . 2.223(2) yes
In1 O31 . 2.230(2) yes
In1 N21 . 2.289(2) yes
In1 Cl1 . 2.4449(7) yes
In1 Cl2 . 2.4591(8) yes
O31 C32 . 1.245(3) ?
N21 C26 . 1.344(4) ?
N21 C22 . 1.351(3) ?
N11 C15 . 1.340(3) ?
N11 N12 . 1.353(3) ?
C23 C24 . 1.389(4) ?
C23 C22 . 1.391(4) ?
C15 C14 . 1.389(4) ?
C15 C22 . 1.463(4) ?
C25 C26 . 1.376(4) ?
C25 C24 . 1.380(4) ?
O41 C42 . 1.204(4) ?
C42 N43 . 1.329(4) ?
N43 C45 . 1.456(4) ?
N43 C44 . 1.462(4) ?
C14 C13 . 1.373(4) ?
N33 C32 . 1.312(4) ?
N33 C34 . 1.442(5) ?
N33 C35 . 1.464(4) ?
N12 C13 . 1.345(3) ?
N12 In1 5_655 2.193(2) ?
