#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:20:56 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 228383 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/11/7121140.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_7121140
loop_
_publ_author_name
'Sergeenko, Ania S.'
'Ovens, Jeffrey S.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Designing anisotropic cyanometallate coordination polymers with
 unidirectional thermal expansion (TE): 2D zero and 1D colossal positive
 TE.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1599
_journal_page_last               1602
_journal_paper_doi               10.1039/c7cc09033a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C4 H4 Br2 Cu N4 O2 Pt'
_chemical_formula_sum            'C4 H4 Br2 Cu N4 O2 Pt'
_chemical_formula_weight         558.53
_chemical_name_systematic
'bis(aqua)tetrakis(μ-2cyano)copper(II) dibromoplatinate(IV)'
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_update_record
;
2017-10-15 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.207(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3039(6)
_cell_length_b                   14.2946(13)
_cell_length_c                   6.5640(6)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      33.24
_cell_measurement_theta_min      2.85
_cell_volume                     555.09(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2208
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.240
_diffrn_reflns_theta_min         2.850
_exptl_absorpt_coefficient_mu    21.680
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.336
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.985
_refine_ls_extinction_coef       0.00104(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2208
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+0.0234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1665
_reflns_number_total             2208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc09033a2.cif
_cod_data_source_block           CuBr2_LT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121140.cif.
;
_cod_database_code               7121140
_shelx_estimated_absorpt_t_min   0.145
_shelx_estimated_absorpt_t_max   0.423
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.0000 0.5000 0.0000 0.00638(4) Uani 1 2 d S . P
O1 O 0.2190(6) 0.2500 0.6756(6) 0.0267(8) Uani 1 2 d DS T P
Br1 Br -0.23341(5) 0.50704(2) 0.23567(5) 0.01549(5) Uani 1 1 d . . .
Cu1 Cu 0.50467(12) 0.2500 0.49653(11) 0.00749(6) Uani 1 2 d S T P
N1 N 0.6822(5) 0.34743(16) 0.7006(5) 0.0124(6) Uani 1 1 d . . .
H1 H 0.282(9) 0.289(2) 0.792(5) 0.076(19) Uiso 1 1 d D . .
C1 C 0.7962(6) 0.40212(18) 0.8121(5) 0.0105(6) Uani 1 1 d . . .
N2 N 0.3142(5) 0.34715(16) 0.3020(5) 0.0121(6) Uani 1 1 d . . .
H2 H 0.910(5) 0.2500 0.413(8) 0.050(19) Uiso 1 2 d DS . P
O2 O 0.7682(6) 0.2500 0.3243(6) 0.0328(9) Uani 1 2 d DS T P
C2 C 0.1977(5) 0.40183(18) 0.1913(5) 0.0099(6) Uani 1 1 d . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
C2 Pt1 C2 180.0 . 3_565
C2 Pt1 C1 88.60(7) . 3_666
C2 Pt1 C1 91.40(7) 3_565 3_666
C2 Pt1 C1 91.40(7) . 1_454
C2 Pt1 C1 88.60(7) 3_565 1_454
C1 Pt1 C1 180.0 3_666 1_454
C2 Pt1 Br1 90.70(7) . .
C2 Pt1 Br1 89.30(7) 3_565 .
C1 Pt1 Br1 88.86(7) 3_666 .
C1 Pt1 Br1 91.14(7) 1_454 .
C2 Pt1 Br1 89.30(7) . 3_565
C2 Pt1 Br1 90.70(7) 3_565 3_565
C1 Pt1 Br1 91.14(7) 3_666 3_565
C1 Pt1 Br1 88.86(7) 1_454 3_565
Br1 Pt1 Br1 180.0 . 3_565
Cu1 O1 O2 106.84(13) . 1_455
Cu1 O1 H1 103(4) . .
O2 O1 H1 132(3) 1_455 .
Pt1 Br1 O1 99.01(5) . 2_556
Pt1 Br1 Br1 97.577(14) . 3_566
O1 Br1 Br1 86.09(6) 2_556 3_566
Pt1 Br1 Br1 92.264(13) . 3_465
O1 Br1 Br1 98.98(6) 2_556 3_465
Br1 Br1 Br1 168.119(13) 3_566 3_465
Pt1 Br1 O2 95.02(5) . 1_455
O1 Br1 O2 161.97(7) 2_556 1_455
Br1 Br1 O2 80.86(6) 3_566 1_455
Br1 Br1 O2 91.70(6) 3_465 1_455
N2 Cu1 N2 88.77(16) 4_565 .
N2 Cu1 N1 91.03(7) 4_565 4_565
N2 Cu1 N1 176.59(9) . 4_565
N2 Cu1 N1 176.59(9) 4_565 .
N2 Cu1 N1 91.03(7) . .
N1 Cu1 N1 88.96(16) 4_565 .
N2 Cu1 O2 93.59(9) 4_565 .
N2 Cu1 O2 93.59(9) . .
N1 Cu1 O2 89.83(9) 4_565 .
N1 Cu1 O2 89.83(9) . .
N2 Cu1 O1 85.86(9) 4_565 .
N2 Cu1 O1 85.86(9) . .
N1 Cu1 O1 90.73(8) 4_565 .
N1 Cu1 O1 90.73(8) . .
O2 Cu1 O1 179.22(13) . .
C1 N1 Cu1 175.1(2) . .
N1 C1 Pt1 178.0(2) . 1_656
C2 N2 Cu1 177.5(2) . .
Cu1 O2 H2 114(4) . .
N2 C2 Pt1 178.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C2 2.005(3) .
Pt1 C2 2.005(3) 3_565
Pt1 C1 2.009(3) 3_666
Pt1 C1 2.009(3) 1_454
Pt1 Br1 2.4780(3) .
Pt1 Br1 2.4780(3) 3_565
O1 Cu1 2.467(3) .
O1 O2 2.978(5) 1_455
O1 H1 0.918(19) .
Br1 O1 3.5175(6) 2_556
Br1 Br1 3.6997(7) 3_566
Br1 Br1 3.7048(8) 3_465
Br1 O2 3.7196(6) 1_455
Cu1 N2 1.985(3) 4_565
Cu1 N2 1.985(3) .
Cu1 N1 1.988(3) 4_565
Cu1 N1 1.988(3) .
Cu1 O2 2.309(3) .
N1 C1 1.140(4) .
C1 Pt1 2.009(3) 1_656
N2 C2 1.144(4) .
O2 H2 0.88(2) .
