(Benzoylacetonato)chloro(1,10-phenanthroline)copper(II)
Elerman, Yalc̨ın; Kara, Hülya; Özcan, Sabahat; Kendi̇, Engin; Acta Crystallographica Section C 56 (2000) 950–951; doi:10.1107/S0108270100007411

data_2011221
_publ_section_title
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 (Benzoylacetonato)chloro(1,10-phenanthroline)copper(II)
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              950
_journal_page_last               951
_journal_paper_doi               10.1107/S0108270100007411
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[CuCl(C10 H9 O2 )(C12 H8 N2 )]'
_chemical_formula_moiety         'C22 H17 Cl Cu N2 O2'
_chemical_formula_sum            'C22 H17 Cl Cu N2 O2'
_chemical_formula_weight         441.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.453(3)
_cell_length_b                   10.3993(13)
_cell_length_c                   25.371(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.36
_cell_measurement_theta_min      22.56
_cell_volume                     3802.2(10)
_computing_cell_refinement
;
CAD-4 Diffractometer Control Software
;
_computing_data_collection
;
CAD-4 Diffractometer Control Software (Nonius, 1993)
;
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .499
_diffrn_measured_fraction_theta_max .499
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0180
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3860
_diffrn_reflns_theta_full        74.23
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        -1.36
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_max  .691
_exptl_absorpt_correction_T_min  .216
_exptl_absorpt_correction_type   'emprical psi scans (North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .12
_refine_diff_density_max         .569
_refine_diff_density_min         -.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          .0565
_refine_ls_R_factor_gt           .0526
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0991P)^2^+4.6891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1574
_reflns_number_gt                3485
_reflns_number_total             3860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1092.cif
_cod_data_source_block           I
_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^)+(0.0991P)^2^+4.6891P] 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^)+(0.0991P)^2^+4.6891P] 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        3802.2(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011221
_cod_database_fobs_code          2011221