(μ-3,4:9,10:17,18:23,24-Tetrabenzo-1,12,15,26-tetraaza-5,8,19,22-tetraoxacyclooctacosane-κ^4^<i>N</i>^1^,<i>N</i>^26^:<i>N</i>^12^,<i>N</i>^15^)bis[aquadichloridocopper(II)]
Zhi-Fang Jia; Jian-Fang Ma; Lai-Ping Zhang; Ting-Ting Han; Acta Crystallographica Section E 63 (2007) m2652–m2653; doi:10.1107/S1600536807047678

data_2216007
_publ_section_title
(\m-3,4:9,10:17,18:23,24-Tetrabenzo-1,12,15,26-tetraaza-5,8,19,22-tetraoxacyclooctacosane-\k^4^<i>N</i>^1^,<i>N</i>^26^:<i>N</i>^12^,<i>N</i>^15^)bis[aquadichloridocopper(II)]
_journal_coeditor_code           HY2086
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2652
_journal_page_last               m2653
_journal_paper_doi               10.1107/S1600536807047678
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 Cl4 (C36 H44 N4 O4) (H2 O)2]'
_chemical_formula_moiety         'C36 H48 Cl4 Cu2 N4 O6'
_chemical_formula_sum            'C36 H48 Cl4 Cu2 N4 O6'
_chemical_formula_weight         901.66
_chemical_name_systematic
;
(\m-3,4:9,10:17,18:23,24-Tetrabenzo-1,12,15,26-tetraaza-5,8,19,22-
tetraoxacyclooctacosane-
\k^4^N^1^,N^26^:N^12^,N^15^)bis[aquadichloridocopper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 98.211(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   13.1930(10)
_cell_length_b                   8.4530(8)
_cell_length_c                   17.913(2)
_cell_measurement_reflns_used    3493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.8
_cell_volume                     1977.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Siemens, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                2151
_reflns_number_total             3493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216007
_cod_database_fobs_code          2216007