<i>trans</i>-Diaqua(<i>C</i>-<i>meso</i>-5,12-dimethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')copper(II) dichloride dihydrate
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Tung, Shu-Fang; Chung, Chung-Sun; Acta Crystallographica Section C 56 (2000) 301–302; doi:10.1107/S0108270199015474

data_2010738
_publ_section_title
;<i>trans</i>-Diaqua(<i>C</i>-<i>meso</i>-5,12-dimethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')copper(II)
 dichloride dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              301
_journal_page_last               302
_journal_paper_doi               10.1107/S0108270199015474
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu1 (C12 H28 N4)(H2 O1)2] Cl2, 2H2 O1'
_chemical_formula_sum            'C12 H36 Cl2 Cu N4 O4'
_chemical_formula_weight         434.89
_chemical_name_systematic
;
trans-Diaqua(C-meso-5,12-dimethyl-1,4,8,11-
tetraazacyclotetradecane-N,N',N'',N''')copper(II) dichloride dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0430(10)
_cell_length_b                   17.482(4)
_cell_length_c                   15.237(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.34
_cell_measurement_theta_min      9.41
_cell_volume                     2093.3(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .0310
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7942
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  .691
_exptl_absorpt_correction_T_min  .619
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             924
_exptl_crystal_size_max          .375
_exptl_crystal_size_mid          .313
_exptl_crystal_size_min          .280
_refine_diff_density_max         .390
_refine_diff_density_min         -.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .041
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.3263P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .076
_reflns_number_gt                2947
_reflns_number_total             3688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1090.cif
_cod_data_source_block           I
_cod_original_cell_volume        2093.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010738
_cod_database_fobs_code          2010738