Bis[(1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)(thiocyanato-<i>S</i>)copper(II)] Diaquatetrakis(isothiocyanato-<i>N</i>)calcate(2‒) Dihydrate
Lu, Tian-Huey; Lin, Jyh-Liong; Lan, Wei-Jen; Chung, Chung-Sun; Acta Crystallographica Section C 53 (1997) 1598–1600; doi:10.1107/S0108270197008639

data_2006726
_publ_section_title
;Bis[(1,4,7,10-tetraazacyclododecane-\k^4^<i>N</i>)(thiocyanato-<i>S</i>)copper(II)]
 Diaquatetrakis(isothiocyanato-<i>N</i>)calcate(2--) Dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1598
_journal_page_last               1600
_journal_paper_doi               10.1107/S0108270197008639
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Cu (S C N)(C8 H20 N4)]2[Ca (N C S)4(H2 O)2] , 2H2 O'
_chemical_formula_moiety         '[Cu(C8H20N4)(NCS)]2[Ca(NCS)4(H2O)2] , 2H2O'
_chemical_formula_sum            'C22 H48 Ca Cu2 N14 O4 S6'
_chemical_formula_weight         932.24
_chemical_name_systematic        ?
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.970(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.0500(10)
_cell_length_b                   12.490(2)
_cell_length_c                   20.193(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.00
_cell_measurement_theta_min      9.80
_cell_volume                     2019.3(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1985) in NRCVAX'
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3811
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.52
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       212E1(18)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2976
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_obs          .026
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.028
_refine_ls_wR_factor_obs         .028
_reflns_number_observed          2976
_reflns_number_total             3542
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            sk1074.cif
_cod_data_source_block           sk1074
_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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 25 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cu2 Ca S6 O4 N14 C22 H48 '
_cod_database_code               2006726