#------------------------------------------------------------------------------
#$Date: 2017-03-30 00:04:01 +0200 (jue 30 de mar de 2017) $
#$Revision: 194601 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009360.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009360
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Lu, Kevin D.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Robson, Richard'
_publ_section_title
;
 X-Ray diffraction and magnetic studies on a series of isostructural
 divalent metal chloranilates with zigzag polymeric chain structures
 and on a dinuclear iron(III) chloranilate †
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1793
_journal_paper_doi               10.1039/b000192i
_journal_year                    2000
_chemical_formula_sum            'C24 H24 Cd4 Cl8 O28'
_chemical_formula_weight         373.41
_chemical_name_systematic
;
 catena-diaqua-μ(O,O',O'',O'''chloranilato)cadmium(II) hydrate
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.95(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8655(5)
_cell_length_b                   14.575(1)
_cell_length_c                   14.252(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      11.7
_cell_volume                     1009.34(19)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       ω:2θ
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1261
_diffrn_reflns_theta_full        74.93
_diffrn_reflns_theta_max         74.93
_diffrn_reflns_theta_min         6.07
_diffrn_standards_decay_%        'no observable decay'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.451
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.2244
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELX-76 (Sheldrick, 1976)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1043
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+2.1723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                1008
_reflns_number_total             1043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000192i.txt
_cod_data_source_block           cdcanabs97
_cod_depositor_comments
;
 Replacing the \M" substring with the "\m" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7009360
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.11497(2) 0.2500 0.02540(14) Uani 1 2 d S . .
Cl1 Cl 0.21447(15) 0.40030(5) 0.03841(5) 0.02570(18) Uani 1 1 d . . .
O1 O -0.3271(5) 0.11960(16) 0.12965(18) 0.0281(5) Uani 1 1 d . . .
O2 O 0.0949(4) 0.23582(16) 0.15319(15) 0.0246(5) Uani 1 1 d . . .
C1 C -0.2963(6) 0.1770(2) 0.0657(2) 0.0190(6) Uani 1 1 d . . .
C2 C -0.0628(6) 0.2478(2) 0.0817(2) 0.0189(6) Uani 1 1 d . . .
C3 C -0.0404(6) 0.3188(2) 0.0178(2) 0.0202(6) Uani 1 1 d . . .
O3 O 0.2275(7) 0.0025(2) 0.1805(3) 0.0485(8) Uani 1 1 d D . .
H1 H 0.368(7) 0.009(4) 0.152(4) 0.065(18) Uiso 1 1 d D . .
H2 H 0.202(14) -0.0507(16) 0.196(5) 0.08(2) Uiso 1 1 d D . .
O4 O 0.5000 0.3449(3) 0.2500 0.0396(9) Uani 1 2 d S . .
H3 H 0.391(10) 0.318(4) 0.218(4) 0.051(15) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0349(2) 0.01996(19) 0.02020(19) 0.000 -0.00965(13) 0.000
Cl1 0.0254(4) 0.0236(3) 0.0274(4) 0.0003(3) -0.0055(3) -0.0063(3)
O1 0.0303(12) 0.0295(13) 0.0235(12) 0.0086(9) -0.0084(9) -0.0074(9)
O2 0.0270(11) 0.0266(11) 0.0194(10) 0.0036(9) -0.0071(9) -0.0046(9)
C1 0.0199(13) 0.0201(13) 0.0166(13) 0.0007(11) -0.0015(10) 0.0006(11)
C2 0.0190(13) 0.0216(13) 0.0158(13) -0.0018(10) -0.0028(10) 0.0007(11)
C3 0.0191(13) 0.0216(14) 0.0195(14) -0.0007(11) -0.0033(10) -0.0030(11)
O3 0.0456(17) 0.0387(16) 0.064(2) -0.0102(15) 0.0285(15) -0.0036(14)
O4 0.043(2) 0.0247(18) 0.048(2) 0.000 -0.0229(19) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O3 85.74(16) . 2 ?
O3 Cd1 O1 91.77(12) . . ?
O3 Cd1 O1 90.71(12) 2 . ?
O3 Cd1 O1 90.71(12) . 2 ?
O3 Cd1 O1 91.77(12) 2 2 ?
O1 Cd1 O1 176.61(12) . 2 ?
O3 Cd1 O2 100.18(11) . . ?
O3 Cd1 O2 161.13(11) 2 . ?
O1 Cd1 O2 71.33(8) . . ?
O1 Cd1 O2 105.95(8) 2 . ?
O3 Cd1 O2 161.13(11) . 2 ?
O3 Cd1 O2 100.18(11) 2 2 ?
O1 Cd1 O2 105.95(8) . 2 ?
O1 Cd1 O2 71.33(8) 2 2 ?
O2 Cd1 O2 79.97(11) . 2 ?
C1 O1 Cd1 117.5(2) . . ?
C2 O2 Cd1 117.41(19) . . ?
O1 C1 C3 124.4(3) . 7_455 ?
O1 C1 C2 117.0(3) . . ?
C3 C1 C2 118.6(3) 7_455 . ?
O2 C2 C3 124.9(3) . . ?
O2 C2 C1 116.2(3) . . ?
C3 C2 C1 118.9(3) . . ?
C2 C3 C1 122.1(3) . 7_455 ?
C2 C3 Cl1 118.7(2) . . ?
C1 C3 Cl1 119.0(2) 7_455 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.238(3) . ?
Cd1 O3 2.238(3) 2 ?
Cd1 O1 2.280(3) . ?
Cd1 O1 2.280(3) 2 ?
Cd1 O2 2.299(2) . ?
Cd1 O2 2.299(2) 2 ?
Cl1 C3 1.731(3) . ?
O1 C1 1.252(4) . ?
O2 C2 1.256(3) . ?
C1 C3 1.398(4) 7_455 ?
C1 C2 1.543(4) . ?
C2 C3 1.387(4) . ?
C3 C1 1.398(4) 7_455 ?
