Bis(dicyanamide)bis(1,10-phenanthroline)copper(II)
Potočňák, I.; Dunaj-Jurčo, M.; Mikloš, D.; Kabešová, M.; Jäger, L.; Acta Crystallographica Section C 51 (1995) 600–602; doi:10.1107/S0108270194012084

data_2003360
_publ_section_title
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 Bis(dicyanamide)bis(1,10-phenanthroline)copper(II)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              600
_journal_page_last               602
_journal_paper_doi               10.1107/S0108270194012084
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Cu (C12 H8 N2)2 (C2 N3)2]'
_chemical_formula_structural     Cu(phen)~2~(N(CN)~2~)~2~
_chemical_formula_sum            'C28 H16 Cu N10'
_chemical_formula_weight         556.05
_chemical_name_systematic
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Bis(1,10-phenanthroline)bis(dicyanamide)copper(II)
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_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.21(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.756(4)
_cell_length_b                   14.611(6)
_cell_length_c                   18.979(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      7.11
_cell_measurement_theta_min      3.69
_cell_volume                     2381.7(18)
_computing_cell_refinement       'SYNTEX P21 software'
_computing_data_collection       'SYNTEX P21 software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'XFPS (Pavel\<c\'ik, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Syntex P21 diffractometer'
_diffrn_measurement_method       \q-2\q
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.1127
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5848
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      1.50(1)
_exptl_crystal_density_method    'flotation in CCl~4~/CHBr~3~'
_exptl_crystal_description       pseudocube
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.686
_refine_ls_goodness_of_fit_obs   0.790
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.686
_refine_ls_restrained_S_obs      0.790
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_obs          0.0405
_refine_ls_shift/esd_max         0.028
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^] where P=(Fo^2^+2 Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1177
_refine_ls_wR_factor_obs         0.0933
_reflns_number_observed          2799
_reflns_number_total             5509
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1097.cif
_cod_data_source_block           m183inta
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0730P)^2^] where P=(Fo^2^+2 Fc^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^)+(0.0730P)^2^] where P=(Fo^2^+2 Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2003360