Magneto-structural correlations in Ni(ii) [2 ×2] metallogrids featuring a variable number of μ-aquo or μ-hydroxo extra bridges
Marino, Nadia; Bruno, Rosaria; Bentama, Abdeslem; Pascual-Álvarez, Alejandro; Lloret, Francesc; Julve, Miguel; De Munno, Giovanni; CrystEngComm 21 (2019) 917–; doi:10.1039/C8CE01894D

data_7232066
_publ_section_title
;
 Magneto-structural correlations in Ni(ii) [2 \\times 2] metallogrids
 featuring a variable number of \m-aquo or \m-hydroxo extra bridges
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              917
_journal_paper_doi               10.1039/C8CE01894D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C56 H46 N16 Ni4 O4, 6(N O3), 14(H2 O)'
_chemical_formula_sum            'C56 H74 N22 Ni4 O36'
_chemical_formula_weight         1866.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     PATT
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_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-12-20 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.571(3)
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_cell_measurement_theta_min      2.24
_cell_volume                     3920.7(4)
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_computing_structure_refinement
'SHELXL-2013, version 2013-4 (Sheldrick 2013)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker X8 Apex-II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59861
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1315P)^2^+9.6345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                8285
_reflns_number_total             10097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01894d2.cif
_cod_data_source_block           NINO3DP_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'DIFMAP' changed to 'difmap'
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.

'_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 7232062--7232066.cif.
;
_cod_database_code               7232066
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2013-4
_shelx_res_checksum              54297