New salicylaldoximato-borate ligands resulting from anion hydrolysis and their respective copper and iron complexes.
Woodhouse, Sidney S.; De Silva, D Nirosha T; Jameson, Geoffrey B.; Cutler, Daniel J.; Sanz, Sergio; Brechin, Euan K.; Davies, Casey G.; Jameson, Guy N. L.; Plieger, Paul G.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11872–11881; doi:10.1039/c9dt01968e

data_7700502
_publ_section_title
;
 New salicylaldoximato-borate ligands resulting from anion hydrolysis and
 their respective copper and iron complexes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11872
_journal_page_last               11881
_journal_paper_doi               10.1039/c9dt01968e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 H64 B2 Cl2 Cu2 F4 N4 O10'
_chemical_formula_sum            'C48 H64 B2 Cl2 Cu2 F4 N4 O10'
_chemical_formula_weight         1152.63
_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     iterative
_audit_creation_date             2018-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-07-03 deposited with the CCDC.    2019-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                104.670(7)
_cell_angle_beta                 95.931(7)
_cell_angle_gamma                110.168(8)
_cell_formula_units_Z            1
_cell_length_a                   10.0416(13)
_cell_length_b                   10.2816(14)
_cell_length_c                   13.6830(15)
_cell_measurement_reflns_used    147
_cell_measurement_temperature    103
_cell_measurement_theta_max      57.84
_cell_measurement_theta_min      4.8
_cell_volume                     1254.2(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Rigaku-Spider X-ray diffractometer comprising a Rigaku MM007 microfocus copper rotating-anode generator, high flux Osmic monochromating and focusing multilayer mirror optics and a curved image-plate detector.'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1932
_diffrn_reflns_av_unetI/netI     0.4606
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11410
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        58.909
_diffrn_reflns_theta_max         58.909
_diffrn_reflns_theta_min         3.415
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.431092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       irregular
_exptl_crystal_F_000             598
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'MeOH / Et2O vapour diffusion'
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.2426
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0778P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1003
_reflns_number_total             3489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01968e1.cif
_cod_data_source_block           C3
_cod_depositor_comments
'Adding full bibliography for 7700501--7700503.cif.'
_cod_database_code               7700502
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.058) H10A(0.102) H10B(0.102) H10C(0.102) H11A(0.068)
 H11B(0.068) H0AA(0.063) H5A(0.104) H5B(0.104) H5C(0.104) H7A(0.057) H7B(0.057)
 H1AA(0.099) H1AB(0.099) H1AC(0.099) H16A(0.091) H16B(0.091) H16C(0.091)
 H18(0.059) H20(0.075) H24(0.077) H26(0.066) H27A(0.067) H27B(0.067) H29(0.066)
 H32(0.077) H36A(0.094) H36B(0.094) H36C(0.094) H37(0.073) H39A(0.074)
 H39B(0.074)
 Fixed X: H5(0.2518) H10A(0.3778) H10B(0.4942) H10C(0.5059) H11A(0.0669) H11B(-
 0.0036) H0AA(0.4552) H5A(0.9043) H5B(0.9229) H5C(0.9375) H7A(0.2469)
 H7B(0.2856) H1AA(0.7383) H1AB(0.6034) H1AC(0.7591) H16A(0.5092) H16B(0.3736)
 H16C(0.3942) H18(0.8337) H20(0.0425) H24(-0.271) H26(0.8562) H27A(0.1314)
 H27B(0.2804) H29(-0.1578) H32(-0.2966) H36A(0.6541) H36B(0.5425) H36C(0.6837)
 H37(-0.1014) H39A(0.0847) H39B(0.0172)
 Fixed Y: H5(0.0724) H10A(0.1959) H10B(0.3465) H10C(0.2016) H11A(-0.1612)
 H11B(-0.0467) H0AA(0.1436) H5A(0.5023) H5B(0.4619) H5C(0.3638) H7A(-0.0175)
 H7B(-0.0992) H1AA(0.2518) H1AB(0.1459) H1AC(0.1528) H16A(0.459) H16B(0.3832)
 H16C(0.5292) H18(0.3428) H20(-0.2754) H24(-0.2655) H26(0.3286) H27A(0.1536)
 H27B(0.2506) H29(-0.0087) H32(-0.0823) H36A(0.4987) H36B(0.3633) H36C(0.466)
 H37(-0.3584) H39A(0.3185) H39B(0.1745)
 Fixed Z: H5(0.8766) H10A(1.264) H10B(1.3344) H10C(1.3431) H11A(0.8077)
 H11B(0.8404) H0AA(0.6275) H5A(0.7339) H5B(0.6191) H5C(0.6872) H7A(0.6638)
 H7B(0.7379) H1AA(0.4841) H1AB(0.5116) H1AC(0.5498) H16A(1.0956) H16B(1.1379)
 H16C(1.1137) H18(0.8302) H20(0.6197) H24(0.4208) H26(1.0078) H27A(0.719)
 H27B(0.7954) H29(0.7152) H32(0.5508) H36A(0.6733) H36B(0.5844) H36C(0.5611)
 H37(0.4585) H39A(0.8337) H39B(0.861)
;
_shelx_res_checksum              98340
_olex2_date_sample_completion    2018-05-31
_olex2_date_sample_data_collection 2018-05-30
_olex2_date_sample_submission    2018-05-30
_olex2_exptl_crystal_mounting_method 'MiTeGen mylar loop'
_olex2_submission_original_sample_id L3Cu
_olex2_submission_special_instructions 'No special instructions were received'