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_2019057
_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)] , 1.2H2 O'
_chemical_formula_moiety         'C18 H40 Cl2 Cu N4 O8, 1.2(H2 O)'
_chemical_formula_sum            'C18 H42.4 Cl2 Cu N4 O9.2'
_chemical_formula_weight         596.61
_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) 1.2-hydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                114.835(13)
_cell_angle_beta                 98.036(10)
_cell_angle_gamma                98.616(11)
_cell_formula_units_Z            1
_cell_length_a                   8.5783(10)
_cell_length_b                   8.7819(12)
_cell_length_c                   10.2156(13)
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.9870
_cell_measurement_theta_min      3.6919
_cell_volume                     672.67(17)
_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 0.893
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9475
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             315.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0891P)^2^+0.8414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                2285
_reflns_number_total             3193
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3486.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H42.40 Cl2 Cu N4 O9.20'
_cod_database_code               2019057
_cod_database_fobs_code          2019057