Cyanobis(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II) Isothiocyanate–Phenanthroline–Water (2/1/5.5)
Potočňák, I.; Dunaj-Jurčo, M.; Mikloš, D.; Acta Crystallographica Section C 52 (1996) 2406–2409; doi:10.1107/S0108270196006993

data_2005523
_publ_section_title
;
 Cyanobis(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II)
 Isothiocyanate--Phenanthroline--Water (2/1/5.5)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2406
_journal_page_last               2409
_journal_paper_doi               10.1107/S0108270196006993
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
;
[Cu (C N)(C12 H8 N2)2 ]2 (N C S)2 , C12 H8 N2 , 5.5 (H2 O)
;
_chemical_formula_moiety
' [Cu(C12 H8 N2)2 (CN)]2,[NCS]2,(C12 H8 N2),5.5(H2 O)'
_chemical_formula_structural
' [Cu(C12 H8 N2)2 (CN)]2,[NCS]2,(C12 H8 N2),5.5(H2 O)'
_chemical_formula_sum            'C64 H51 Cu2 N14 O5.5 S2'
_chemical_formula_weight         1295.39
_chemical_name_systematic
;
Bis(bis(1,10-phenanthroline)cyanocopper(II) isothiocyanate) Phenanthroline
Pentahemihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.175(8)
_cell_length_b                   14.146(14)
_cell_length_c                   39.575(35)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      5.25
_cell_volume                     5696(9)
_computing_cell_refinement       'XSCANS 2.00a Siemens (1994)'
_computing_data_collection       'XSCANS 2.00a Siemens (1994)'
_computing_data_reduction        'XSCANS 2.00a Siemens (1994)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
'XFPS (Pavel\<c\'ik, Rizzoli & Andreetti, 1990)'
_diffrn_ambient_temperature      153(4)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6970
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            grey-blue
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      1.46(1)
_exptl_crystal_density_method    'flotation in benzene-bromoform-chloroform'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.683
_refine_diff_density_min         -1.497
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.990
_refine_ls_goodness_of_fit_obs   1.018
_refine_ls_hydrogen_treatment    no
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_obs          0.0673
_refine_ls_shift/esd_max         0.071
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0951P)^2^+17.9673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2088
_refine_ls_wR_factor_obs         0.1635
_reflns_number_observed          5004
_reflns_number_total             6671
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1199.cif
_cod_data_source_block           pt17da1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0951P)^2^+17.9673P] 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^)+(0.0951P)^2^+17.9673P] 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        5696.(4)
_cod_original_formula_sum        'C64 H51 Cu2 N14 O5.50 S2'
_cod_database_code               2005523