#------------------------------------------------------------------------------
#$Date: 2019-11-14 04:28:40 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/44/7124489.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_7124489
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         555.7644804
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_audit_block_doi                 10.5517/ccdc.csd.cc1p5fpz
_audit_update_record
;
2017-06-05 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.32750(10)
_cell_length_b                   10.5863(2)
_cell_length_c                   7.16180(10)
_cell_measurement_reflns_used    4186
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      46.86
_cell_measurement_theta_min      2.84
_cell_volume                     555.549(15)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2013)'
_computing_structure_refinement
'SHELXL-2014/7 (Sheldrick, 2015), Shelxle (Hübschle et al., 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299(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_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4612
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.293
_diffrn_reflns_theta_min         2.844
_exptl_absorpt_coefficient_mu    21.661
_exptl_absorpt_correction_T_max  0.7513
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.315
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.085
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0239P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                785
_reflns_number_total             793
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc09033a2.cif
_cod_data_source_block           CuH2O2Br
_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/current/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 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               7124489
_shelx_estimated_absorpt_t_min   0.145
_shelx_estimated_absorpt_t_max   0.257
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, 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 0.5000 0.5000 0.5000 0.01489(7) Uani 1 8 d S T P
Br1 Br 0.5000 0.73372(5) 0.5000 0.03564(12) Uani 1 4 d S T P
Cu1 Cu 0.0000 0.5000 0.0000 0.01728(12) Uani 1 8 d S T P
O1 O 0.0000 0.2729(6) 0.0000 0.077(3) Uani 1 4 d S T P
N1 N 0.1923(4) 0.5000 0.1940(3) 0.0258(5) Uani 1 2 d S T P
C1 C 0.3052(4) 0.5000 0.3045(4) 0.0215(5) Uani 1 2 d S T P
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.7b00596 2017
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
C1 Pt1 C1 91.12(15) 9_666 10_556
C1 Pt1 C1 88.88(15) 9_666 2_665
C1 Pt1 C1 180.0 10_556 2_665
C1 Pt1 C1 180.0 9_666 .
C1 Pt1 C1 88.88(15) 10_556 .
C1 Pt1 C1 91.12(15) 2_665 .
C1 Pt1 Br1 90.0 9_666 9_666
C1 Pt1 Br1 90.0 10_556 9_666
C1 Pt1 Br1 90.0 2_665 9_666
C1 Pt1 Br1 90.0 . 9_666
C1 Pt1 Br1 90.0 9_666 .
C1 Pt1 Br1 90.0 10_556 .
C1 Pt1 Br1 90.0 2_665 .
C1 Pt1 Br1 90.0 . .
Br1 Pt1 Br1 180.0 9_666 .
Pt1 Br1 Br1 95.374(17) . 6_665
N1 Cu1 N1 180.0 . 9_565
N1 Cu1 N1 89.17(16) . 10
N1 Cu1 N1 90.83(15) 9_565 10
N1 Cu1 N1 90.83(15) . 2_565
N1 Cu1 N1 89.17(16) 9_565 2_565
N1 Cu1 N1 180.0 10 2_565
N1 Cu1 O1 90.0 . 9_565
N1 Cu1 O1 90.0 9_565 9_565
N1 Cu1 O1 90.0 10 9_565
N1 Cu1 O1 90.0 2_565 9_565
N1 Cu1 O1 90.0 . .
N1 Cu1 O1 90.0 9_565 .
N1 Cu1 O1 90.0 10 .
N1 Cu1 O1 90.0 2_565 .
O1 Cu1 O1 180.0 9_565 .
Cu1 O1 O1 97.55(19) . 6
C1 N1 Cu1 179.2(3) . .
N1 C1 Pt1 179.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.000(3) 9_666
Pt1 C1 2.000(3) 10_556
Pt1 C1 2.000(3) 2_665
Pt1 C1 2.000(3) .
Pt1 Br1 2.4742(6) 9_666
Pt1 Br1 2.4742(6) .
Br1 Br1 3.67993(12) 6_665
Cu1 N1 1.979(2) .
Cu1 N1 1.979(2) 9_565
Cu1 N1 1.979(2) 10
Cu1 N1 1.979(2) 2_565
Cu1 O1 2.404(6) 9_565
Cu1 O1 2.404(6) .
O1 O1 3.6958(16) 6
N1 C1 1.145(4) .
