Crystal structure of aqua-15-crown-5-sodium bis(1,2-dicyanoethene-1,2- dithiolato-S,S')cuprate(II), [Na(C~10~H~20~O~5~)(H~2~O)][Cu(C~4~N~2~S~2~)~2~]
Feng, S.-C.; Li, D.-C.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 194–196; doi:

data_8101732
_publ_section_title
;
Crystal structure of aqua-15-crown-5-sodium bis(1,2-dicyanoethene-1,2-
dithiolato-S,S')cuprate(II), [Na(C~10~H~20~O~5~)(H~2~O)][Cu(C~4~N~2~S~2~)~2~]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              194
_journal_page_last               196
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '[Na(15C5)(H~2~O)][Cu(mnt)~2~]'
_chemical_formula_sum            'C18 H22 Cu N4 Na O6 S4'
_chemical_formula_weight         605.17
_chemical_melting_point          425.6(5)
_chemical_name_systematic
; 
aqua-15-crown-5-sodium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')cuprate(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.257(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.342(2)
_cell_length_b                   23.138(8)
_cell_length_c                   15.896(5)
_cell_measurement_reflns_used    1976
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.817
_cell_measurement_theta_min      2.742
_cell_volume                     2665.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12989
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.8419
_exptl_absorpt_correction_T_min  0.7169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'salmon pink'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                2418
_reflns_number_total             4711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1472.cff
_cod_data_source_block           030403c
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '152-153 C' was changed to '425.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        2665.1(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8101732