Magnetic and structural properties of dinuclear singly bridged-phenoxido metal(ii) complexes.
Massoud, Salah S.; Spell, Mark; Ledet, Catherine C.; Junk, Thomas; Herchel, Radovan; Fischer, Roland C.; Trávníček, Zdeněk; Mautner, Franz A.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2110–2121; doi:10.1039/c4dt03508a

data_7033322
_publ_section_title
;
 Magnetic and structural properties of dinuclear singly bridged-phenoxido
 metal(ii) complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2110
_journal_page_last               2121
_journal_paper_doi               10.1039/c4dt03508a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '4(C33 H36 Cl3 N6 Ni2 O3), 4(Cl O4), 5(O)'
_chemical_formula_sum            'C132 H144 Cl16 N24 Ni8 O33'
_chemical_formula_weight         3631.43
_chemical_name_common            '[Ni2(LClO-tmpa)Cl2(H2O)(MeOH)]ClO4.xH2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-13 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.752(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.3560(5)
_cell_length_b                   19.7894(9)
_cell_length_c                   19.0876(9)
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.60
_cell_volume                     3884.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50341
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.7628
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10297
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+6.4066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                7385
_reflns_number_total             10297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03508a2.cif
_cod_data_source_block           r2676c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033320--7033324.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7033322