Mercury halide coordination polymers exhibiting reversible structural transformation
Mahat Chhetri, Pradhumna; Yang, Xiang-Kai; Chen, Jhy-Der; CrystEngComm 20 (2018) 2126–; doi:10.1039/C8CE00086G

data_7230249
_publ_section_title
;
 Mercury halide coordination polymers exhibiting reversible structural
 transformation
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2126
_journal_paper_doi               10.1039/C8CE00086G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C22 H21 Br2 Hg N5 O2'
_chemical_formula_weight         747.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-01 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.561(3)
_cell_angle_gamma                90
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_cell_length_c                   9.5331(3)
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.24
_cell_volume                     2478.88(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20681
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.811
_exptl_absorpt_coefficient_mu    9.461
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_description       Column
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.400
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.981
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0286P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2969
_reflns_number_total             4870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00086g2.cif
_cod_data_source_block           4
_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 7230245--7230249.cif.
;
_cod_database_code               7230249
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.116
_shelx_estimated_absorpt_t_max   0.649
_shelx_res_checksum              63448