Interplaying anions in a supramolecular metallohydrogel to form metal organic frameworks.
Karak, Suvendu; Kumar, Sushil; Bera, Saibal; Díaz, David Díaz; Banerjee, Subhrashis; Vanka, Kumar; Banerjee, Rahul; Chemical communications (Cambridge, England) 53 (2017) 3705–3708; doi:10.1039/c7cc00539c

data_7119897
_publ_section_title
;
 Interplaying anions in a supramolecular metallohydrogel to form metal
 organic frameworks.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3705
_journal_page_last               3708
_journal_paper_doi               10.1039/c7cc00539c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C12 H19 Br N2 O3 Zn'
_chemical_formula_sum            'C12 H19 Br N2 O3 Zn'
_chemical_formula_weight         384.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-01-20 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_volume                     1510.6(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Supernova (Mo) X-Ray source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_av_unetI/netI     0.1936
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_point_group_measured_fraction_full 0.838
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        24.981
_diffrn_reflns_theta_max         24.981
_diffrn_reflns_theta_min         3.097
_exptl_absorpt_coefficient_mu    4.276
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crysalispro
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.14(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1176P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2708
_reflns_Friedel_coverage         0.450
_reflns_Friedel_fraction_full    0.629
_reflns_Friedel_fraction_max     0.630
_reflns_number_gt                1117
_reflns_number_total             2238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00539c2.cif
_cod_data_source_block           ZAIL-Br
_cod_database_code               7119897
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.427
_shelx_estimated_absorpt_t_max   0.513
_shelx_res_checksum              63759