On the magneto-structural role of the coordinating anion in oxamato-bridged copper(ii) derivatives.
Simões, Tatiana R G; Marinho, Maria Vanda; Pasán, Jorge; Stumpf, Humberto O.; Moliner, Nicolás; Lloret, Francesc; Julve, Miguel; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10260–10274; doi:10.1039/c9dt01277j

data_7700194
_publ_section_title
;
 On the magneto-structural role of the coordinating anion in
 oxamato-bridged copper(ii) derivatives.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10260
_journal_page_last               10274
_journal_paper_doi               10.1039/c9dt01277j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C38 H28 Br2 Cu3 N6 O6'
_chemical_formula_sum            'C38 H28 Br2 Cu3 N6 O6'
_chemical_formula_weight         1015.10
_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
_audit_creation_date             2019-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2019-05-22 deposited with the CCDC.    2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                80.961(6)
_cell_angle_beta                 75.904(5)
_cell_angle_gamma                70.354(7)
_cell_formula_units_Z            2
_cell_length_a                   10.5542(7)
_cell_length_b                   12.6440(12)
_cell_length_c                   18.2708(10)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      73.7470
_cell_measurement_theta_min      3.6930
_cell_volume                     2219.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 5.2977
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15616
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.403
_diffrn_reflns_theta_max         67.403
_diffrn_reflns_theta_min         2.502
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.652
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       needle
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.3261
_exptl_crystal_size_mid          0.0556
_exptl_crystal_size_min          0.0302
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6889
_reflns_number_total             7972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01277j2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 7700191--7700194.cif.'
_cod_database_code               7700194
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_shelx_res_checksum              40232
_shelx_fab_checksum              68800
_olex2_submission_special_instructions 'No special instructions were received'