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_7124489
_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
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_cell_length_b                   10.5863(2)
_cell_length_c                   7.16180(10)
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_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 (H\"ubschle 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       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
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_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
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_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+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.090
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_refine_ls_matrix_type           full
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_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/[\s^2^(Fo^2^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_res_checksum              27559
_shelx_hkl_checksum              21633