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_7232063
_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         '2(C56 H46 N16 Ni4 O4), 12(Cl O4), 13(H2 O)'
_chemical_formula_sum            'C112 H118 Cl12 N32 Ni8 O69'
_chemical_formula_weight         3911.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     Patt
_atom_sites_solution_secondary   difmap
_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                112.7939(15)
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_cell_angle_gamma                97.6923(18)
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_cell_measurement_temperature    100(2)
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_cell_volume                     7630.6(6)
_computing_cell_refinement       'Bruker SAINT'
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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
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88475
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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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_exptl_crystal_description       LAMINAR
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+30.6742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12555
_reflns_number_total             19267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01894d2.cif
_cod_data_source_block           RB39nm
_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               7232063
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2013-4
_shelx_res_checksum              50043