Designing anisotropic cyanometallate coordination polymers with unidirectional thermal expansion (TE): 2D zero and 1D colossal positive TE.
Sergeenko, Ania S.; Ovens, Jeffrey S.; Leznoff, Daniel B.; Chemical communications (Cambridge, England) 54 (2018) 1599–1602; doi:10.1039/c7cc09033a

data_7121140
_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(\m-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
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_cell_length_b                   14.2946(13)
_cell_length_c                   6.5640(6)
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_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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0165P)^2^+0.0234P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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.
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_cod_database_code               7121140
_shelx_estimated_absorpt_t_min   0.145
_shelx_estimated_absorpt_t_max   0.423
_shelx_res_checksum              226