Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure.
Craig, Gavin A.; Sarkar, Arup; Woodall, Christopher H.; Hay, Moya A.; Marriott, Katie E. R.; Kamenev, Konstantin V.; Moggach, Stephen A.; Brechin, Euan K.; Parsons, Simon; Rajaraman, Gopalan; Murrie, Mark; Chemical science 9 (2018) 1551–1559; doi:10.1039/c7sc04460g

data_1548488
_publ_section_title
;
 Probing the origin of the giant magnetic anisotropy in trigonal
 bipyramidal Ni(ii) under high pressure.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              1551
_journal_page_last               1559
_journal_paper_doi               10.1039/c7sc04460g
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C14 H30 Cl4 N4 Ni1 O4'
_chemical_formula_sum            'C14 H30 Cl4 N4 Ni O4'
_chemical_formula_weight         518.94
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5175(11)
_cell_length_b                   13.0820(12)
_cell_length_c                   13.0989(14)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     2145.0(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17781
_diffrn_reflns_theta_full        27.497
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.252
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_preparation       'Magnetic properties,High pressure data'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details 'Flack (1983), 2294 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.012(14)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9936
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0018864
_refine_ls_shift/su_mean         0.0001391
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.95 2.34 0.581 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0620
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0620
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                4193
_reflns_number_total             4863
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0357
_oxford_refine_ls_scale          0.15983(4)
_oxford_reflns_number_all        4843
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7sc04460g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 1548488--1548492.cif.
;
_cod_original_cell_volume        2145.0(2)
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C14 H30 Cl4 N4 Ni1 O4'
_cod_database_code               1548488