Two solvatomorphic forms of a copper complex formulated as Cu(<i>L</i>^1^)(ClO~4~)~2~·1.2H~2~O and Cu(<i>L</i>^1^)(ClO~4~)~2~, where <i>L</i>^1^ is 3,10-C-<i>meso</i>-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane
Nath, Babul Chandra; Suarez, Sebastián; Doctorovich, Fabio; Roy, Tapashi G.; Baggio, Ricardo; Acta Crystallographica Section C 69 (2013) 689–695; doi:10.1107/S0108270113013711

data_2019058
_publ_section_title
;
 Two solvatomorphic forms of a copper complex formulated as
 Cu(<i>L</i>^1^)(ClO~4~)~2~&#x00B7;1.2H~2~O and
 Cu(<i>L</i>^1^)(ClO~4~)~2~, where <i>L</i>^1^ is
 3,10-C-<i>meso</i>-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane
;
_journal_coeditor_code           SK3486
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              689
_journal_page_last               695
_journal_paper_doi               10.1107/S0108270113013711
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (Cl O4)2 (C18 H40 N4)]'
_chemical_formula_moiety         'C18 H40 Cl2 Cu N4 O8'
_chemical_formula_sum            'C18 H40 Cl2 Cu N4 O8'
_chemical_formula_weight         574.98
_chemical_name_systematic
(3,10-C-<i>meso</i>-3,5,7,7,10,12,14,14-Octamethyl-1,4,8,11-tetraazacyclotetradecane)bis(perchlorato-\k<i>O</i>)copper(II)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0206(2)
_cell_length_b                   16.7979(4)
_cell_length_c                   17.3754(5)
_cell_measurement_reflns_used    10594
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.8964
_cell_measurement_theta_min      3.8156
_cell_volume                     2632.84(11)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area-detector'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40587
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0452P)^2^+2.9167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                2614
_reflns_number_total             3311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3486.cif
_cod_data_source_block           II
_cod_database_code               2019058
_cod_database_fobs_code          2019058