Structures and single crystal to single crystal transformations of cadmium frameworks using a flexible tripodal ligand
Zhang, Zongyao; Xu, Lijin; Cao, Rui; New Journal of Chemistry 42 (2018) 5593–; doi:10.1039/C7NJ05125E

data_7057114
_publ_section_title
;
 Structures and single crystal to single crystal transformations of
 cadmium frameworks using a flexible tripodal ligand
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5593
_journal_paper_doi               10.1039/C7NJ05125E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C66 H66 Cd2 Cl4 N14'
_chemical_formula_weight         1421.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-03-03 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.13(4)
_cell_angle_gamma                90
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_cell_length_c                   21.272(9)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.52
_cell_volume                     6928(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_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  0.2096
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       Prism
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1478P)^2^+178.2924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3208
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj05125e2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7057111--7057115.cif.'
_cod_original_formula_sum        'C66 H66 Cd2 Cl4 N14 '
_cod_database_code               7057114
_shelx_shelxl_version_number     2018/1
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