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_7232062
_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(C F3 S O3), 4(H2 O)'
_chemical_formula_sum            'C62 H54 F18 N16 Ni4 O26 S6'
_chemical_formula_weight         2208.41
_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'
_atom_sites_solution_hydrogens   geom
_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                91.5590(10)
_cell_angle_beta                 95.7310(10)
_cell_angle_gamma                102.1260(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4520(5)
_cell_length_b                   13.7523(6)
_cell_length_c                   25.1444(9)
_cell_measurement_reflns_used    8742
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.47
_cell_measurement_theta_min      2.94
_cell_volume                     4183.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'SHELXL-2013, version 2013-4 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_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
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            78753
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.496
_diffrn_reflns_theta_min         2.171
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2004/1 - Bruker Nonius area detector scaling and absorption correction'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       IRREGULAR
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max
'Ratio of minimum to maximum apparent transmission:  0.809880'
_exptl_transmission_factor_min
'Ratio of minimum to maximum apparent transmission:  0.809880'
_refine_diff_density_max         1.166
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+2.5728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25333
_reflns_number_total             32317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01894d2.cif
_cod_data_source_block           nin4tf
_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               7232062
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.801
_shelxl_version_number           2013-4
_shelx_res_checksum              67972