(<i>C</i>-<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>^1^-acetato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''',<i>O</i>)copper(II) Bromide Monohydrate
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Chung, Chung-Sun; Chen, Yuan-Jang; Kwan, Keh-Shin; Acta Crystallographica Section C 54 (1998) 25–27; doi:10.1107/S010827019701113X

data_2006976
_publ_section_title
;(<i>C</i>-<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>^1^-acetato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''',<i>O</i>)copper(II)
 Bromide Monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              25
_journal_page_last               27
_journal_paper_doi               10.1107/S010827019701113X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C18 H37 N4 O2)] Br, H2 O1'
_chemical_formula_moiety         'C18 H39 Br Cu N4 O3'
_chemical_formula_sum            'C18 H39 Br Cu N4 O3'
_chemical_formula_weight         502.98
_chemical_name_systematic
;
(C-meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-N-
acetato-N,N',N'',N''',O)copper(II) Bromide Monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                95.460(10)
_cell_angle_beta                 108.260(10)
_cell_angle_gamma                107.740(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8150(10)
_cell_length_b                   10.9050(10)
_cell_length_c                   13.210(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      10.42
_cell_volume                     1122.8(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'NRCVAX (Gabe el al., 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4729
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.849
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         -0.060
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0646P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.123
_refine_ls_wR_factor_obs         .106
_reflns_number_observed          2738
_reflns_number_total             3888
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1176.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0646P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0646P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1122.8(2)
_cod_database_code               2006976