Mononuclear and polynuclear complexes ligated by an iminodiacetic acid derivative: synthesis, structure, solution studies and magnetic properties.
Puentes, Roberto; Torres, Julia; Kremer, Carlos; Cano, Joan; Lloret, Francesc; Capucci, Davide; Bacchi, Alessia; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5356–5373; doi:10.1039/c5dt05060j

data_7038394
_publ_section_title
;
 Mononuclear and polynuclear complexes ligated by an iminodiacetic acid
 derivative: synthesis, structure, solution studies and magnetic
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5356
_journal_page_last               5373
_journal_paper_doi               10.1039/c5dt05060j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C22 H24 Cu N2 O8, 4(H2 O)'
_chemical_formula_sum            'C22 H32 Cu N2 O12'
_chemical_formula_weight         580.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ac 2bc'
_space_group_name_H-M_alt        'P n a a'
_symmetry_space_group_name_Hall  '-P 2ac 2bc'
_symmetry_space_group_name_H-M   'P n a a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-01-29 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.699(4)
_cell_length_b                   19.681(12)
_cell_length_c                   22.622(14)
_cell_measurement_reflns_used    611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.506
_cell_measurement_theta_min      2.744
_cell_volume                     2983(3)
_computing_data_collection       'Brueker software'
_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    'SIR2011 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.428
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1970
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16624
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         18.760
_diffrn_reflns_theta_min         1.371
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'according to BRUKER software'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.082
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0714
_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^)+(0.1431P)^2^+0.1972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                742
_reflns_number_total             1151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt05060j2.cif
_cod_data_source_block           cubida_0m
_cod_depositor_comments
'Adding full bibliography for 7038389--7038395.cif.'
_cod_database_code               7038394
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Uiso: H5A(0.25) H5B(0.25) H6A(0.25) H6B(0.25)
 Fixed X: H5A(1.44022) H5B(1.633181) H6A(1.021141) H6B(0.84478)
 Fixed Y: H5A(0.602941) H5B(0.61865) H6A(0.661171) H6B(0.630429)
 Fixed Z: H5A(0.416729) H5B(0.434408) H6A(0.22211) H6B(0.240049)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C13(H13)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              71765
_olex2_submission_special_instructions 'No special instructions were received'