On the possibility of magneto-structural correlations: detailed studies of dinickel carboxylate complexes.
Walsh, James P. S.; Sproules, Stephen; Chilton, Nicholas F.; Barra, Anne-Laure; Timco, Grigore A.; Collison, David; McInnes, Eric J. L.; Winpenny, Richard E. P.; Inorganic chemistry 53 (2014) 8464–8472; doi:10.1021/ic501036h

data_4340507
_publ_section_title
;
 On the possibility of magneto-structural correlations: detailed studies
 of dinickel carboxylate complexes.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8464
_journal_page_last               8472
_journal_paper_doi               10.1021/ic501036h
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C40 H78 Mg2 O17'
_chemical_formula_sum            'C40 H78 Mg2 O17'
_chemical_formula_weight         879.64
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_date             2014-04-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.790(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0516(6)
_cell_length_b                   19.9828(8)
_cell_length_c                   22.9732(12)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      26.7720
_cell_measurement_theta_min      3.4990
_cell_volume                     5373.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.9891
_diffrn_measured_fraction_theta_max 0.8449
_diffrn_measurement_details
;
  1 omega   41.00   78.00   1.0000   28.9000
omega____ theta____ kappa____ phi______ frames
    -       20.8673 -178.0000  150.0000 37

  2 omega   41.00   83.00   1.0000   28.9000
omega____ theta____ kappa____ phi______ frames
    -       20.8673   57.0000  120.0000 42

  3 omega  -32.00   79.00   1.0000   28.9000
omega____ theta____ kappa____ phi______ frames
    -       20.8673   19.0000  -60.0000 111
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0223666000
_diffrn_orient_matrix_UB_12      0.0238836000
_diffrn_orient_matrix_UB_13      0.0226483000
_diffrn_orient_matrix_UB_21      0.0376219000
_diffrn_orient_matrix_UB_22      0.0119112000
_diffrn_orient_matrix_UB_23      -0.0171620000
_diffrn_orient_matrix_UB_31      -0.0418727000
_diffrn_orient_matrix_UB_32      0.0233996000
_diffrn_orient_matrix_UB_33      -0.0142944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17587
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0658P)^2^+1.2782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                6792
_reflns_number_total             10874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501036h_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4340504--4340507.cif.'
_cod_original_cell_volume        5373.1(4)
_cod_database_code               4340507
_chemical_oxdiff_formula         'Ni2 C40 H78 O13'
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H17(0.076) H14A(0.082) H14B(0.082) H14C(0.082) H13(0.073)
 H15(0.104) H11(0.078) H38A(0.084) H38B(0.084) H38C(0.084) H4A(0.097)
 H4B(0.097) H4C(0.097) H29A(0.149) H29B(0.149) H29C(0.149) H9A(0.095)
 H9B(0.095) H9C(0.095) H40A(0.104) H40B(0.104) H40C(0.104) H3A(0.089)
 H3B(0.089) H3C(0.089) H10A(0.12) H10B(0.12) H10C(0.12) H24A(0.091) H24B(0.091)
 H24C(0.091) H13A(0.084) H13B(0.084) H13C(0.084) H5A(0.109) H5B(0.109)
 H5C(0.109) H18A(0.109) H18B(0.109) H18C(0.109) H25A(0.084) H25B(0.084)
 H25C(0.084) H23A(0.099) H23B(0.099) H23C(0.099) H33A(0.119) H33B(0.119)
 H33C(0.119) H39A(0.113) H39B(0.113) H39C(0.113) H8A(0.162) H8B(0.162)
 H8C(0.162) H19A(0.118) H19B(0.118) H19C(0.118) H15A(0.091) H15B(0.091)
 H15C(0.091) H30A(0.083) H30B(0.083) H30C(0.083) H28A(0.131) H28B(0.131)
 H28C(0.131) H20A(0.106) H20B(0.106) H20C(0.106) H35A(0.172) H35B(0.172)
 H35C(0.172) H34A(0.304) H34B(0.304) H34C(0.304)
 Fixed X: H17(0.7448) H14A(0.8231) H14B(0.8017) H14C(0.7257) H13(0.5685)
 H15(0.3587) H11(0.2478) H38A(0.5864) H38B(0.5247) H38C(0.6073) H4A(0.7968)
 H4B(0.8086) H4C(0.9177) H29A(0.5265) H29B(0.427) H29C(0.3997) H9A(0.42)
 H9B(0.3203) H9C(0.2927) H40A(0.8179) H40B(0.8678) H40C(0.799) H3A(0.9536)
 H3B(0.8667) H3C(0.8326) H10A(0.4205) H10B(0.3969) H10C(0.4981) H24A(0.0417)
 H24B(0.0294) H24C(0.1295) H13A(0.6217) H13B(0.5362) H13C(0.5473) H5A(0.8576)
 H5B(0.8882) H5C(0.9697) H18A(0.2084) H18B(0.0804) H18C(0.1773) H25A(0.1302)
 H25B(0.0246) H25C(0.0512) H23A(0.2691) H23B(0.1663) H23C(0.2669) H33A(0.5197)
 H33B(0.5228) H33C(0.4093) H39A(0.6343) H39B(0.765) H39C(0.723) H8A(0.1752)
 H8B(0.192) H8C(0.2249) H19A(0.1119) H19B(0.0372) H19C(0.1668) H15A(0.7981)
 H15B(0.6879) H15C(0.7807) H30A(0.6151) H30B(0.5436) H30C(0.5093) H28A(0.3161)
 H28B(0.3517) H28C(0.292) H20A(0.0686) H20B(-0.0222) H20C(0.0427) H35A(0.3786)
 H35B(0.4855) H35C(0.473) H34A(0.6642) H34B(0.6736) H34C(0.6867)
 Fixed Y: H17(0.9293) H14A(0.7099) H14B(0.6805) H14C(0.6573) H13(0.64)
 H15(0.997) H11(0.7221) H38A(1.1169) H38B(1.0718) H38C(1.1289) H4A(0.684)
 H4B(0.7219) H4C(0.7056) H29A(0.5194) H29B(0.4681) H29C(0.5445) H9A(0.8265)
 H9B(0.7904) H9C(0.8449) H40A(1.118) H40B(1.0526) H40C(1.1033) H3A(0.7657)
 H3B(0.82) H3C(0.7441) H10A(0.6635) H10B(0.6805) H10C(0.7153) H24A(0.7715)
 H24B(0.7683) H24C(0.8092) H13A(0.709) H13B(0.7611) H13C(0.6896) H5A(0.8457)
 H5B(0.8796) H5C(0.8254) H18A(1.053) H18B(1.0554) H18C(1.042) H25A(0.6066)
 H25B(0.6449) H25C(0.6484) H23A(0.7414) H23B(0.7012) H23C(0.6631) H33A(1.1289)
 H33B(1.1283) H33C(1.1108) H39A(0.9873) H39B(0.9765) H39C(1.0408) H8A(0.764)
 H8B(0.7142) H8C(0.6923) H19A(0.8969) H19B(0.962) H19C(0.965) H15A(0.828)
 H15B(0.8441) H15C(0.7956) H30A(0.4729) H30B(0.4765) H30C(0.4259) H28A(0.4715)
 H28B(0.5274) H28C(0.5468) H20A(0.9401) H20B(0.9524) H20C(0.8839) H35A(1.0098)
 H35B(1.0204) H35C(0.9543) H34A(0.9775) H34B(1.0419) H34C(1.0473)
 Fixed Z: H17(0.6861) H14A(0.5432) H14B(0.4782) H14C(0.5212) H13(0.559)
 H15(0.724) H11(0.6302) H38A(0.6191) H38B(0.5652) H38C(0.5551) H4A(0.7451)
 H4B(0.806) H4C(0.7828) H29A(0.7054) H29B(0.6832) H29C(0.6869) H9A(0.8422)
 H9B(0.8627) H9C(0.8122) H40A(0.5983) H40B(0.6324) H40C(0.6623) H3A(0.6935)
 H3B(0.6611) H3C(0.6559) H10A(0.7819) H10B(0.8445) H10C(0.8242) H24A(0.5162)
 H24B(0.4467) H24C(0.4874) H13A(0.4028) H13B(0.4187) H13C(0.4476) H5A(0.8117)
 H5B(0.7561) H5C(0.7929) H18A(0.644) H18B(0.608) H18C(0.5744) H25A(0.4966)
 H25B(0.4579) H25C(0.5281) H23A(0.4443) H23B(0.4052) H23C(0.4482) H33A(0.8094)
 H33B(0.878) H33C(0.8309) H39A(0.5218) H39B(0.5496) H39C(0.5115) H8A(0.7367)
 H8B(0.7909) H8C(0.7317) H19A(0.6852) H19B(0.6779) H19C(0.7112) H15A(0.4991)
 H15B(0.4492) H15C(0.4354) H30A(0.6235) H30B(0.557) H30C(0.6018) H28A(0.5704)
 H28B(0.5306) H28C(0.5818) H20A(0.5315) H20B(0.5692) H20C(0.5741) H35A(0.8733)
 H35B(0.9267) H35C(0.8889) H34A(0.8645) H34B(0.9044) H34C(0.8382)
;