Anion coordination directed synthesis patterns for [Ni4] aggregates: structural changes for thiocyanate coordination and ligand arm hydrolysis
Das, Manisha; Herchel, Radovan; Trávníček, Zdeněk; Bertolasi, Valerio; Ray, Debashis; New Journal of Chemistry 42 (2018) 16717–; doi:10.1039/C8NJ03269F

data_7057713
_publ_section_title
;
 Anion coordination directed synthesis patterns for [Ni4] aggregates:
 structural changes for thiocyanate coordination and ligand arm hydrolysis
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16717
_journal_paper_doi               10.1039/C8NJ03269F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C36 H52 N6 Ni4 O12 S2, 2(N O3)'
_chemical_formula_sum            'C36 H52 N8 Ni4 O18 S2'
_chemical_formula_weight         1183.74
_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_date             2018-03-13
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-05 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.703(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0157(14)
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_cell_measurement_reflns_used    46969
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.870
_cell_measurement_theta_min      2.880
_cell_volume                     6212.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -23
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_diffrn_source                   'fine focus sealed tube'
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_refine_ls_number_restraints     11
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_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1205P)^2^+52.2339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2761
_refine_ls_wR_factor_ref         0.2931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7847
_reflns_number_total             10793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03269f2.cif
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_cod_depositor_comments
'Adding full bibliography for 7057712--7057715.cif.'
_cod_database_code               7057713
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15973
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_olex2_submission_special_instructions 'No special instructions were received'