Bis[<i>N</i>-(2-bromo-4-methylphenyl)naphthaldiminato]copper(II)
Elerman, Yalc̨in; Elmali, Ayhan; Özbey, Süheyla; Acta Crystallographica Section C 54 (1998) 1072–1074; doi:10.1107/S0108270198003345

data_2007493
_publ_section_title
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 Bis[<i>N</i>-(2-bromo-4-methylphenyl)naphthaldiminato]copper(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1072
_journal_page_last               1074
_journal_paper_doi               10.1107/S0108270198003345
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C18 H13 Br N O)2]'
_chemical_formula_moiety         'C36 H26 Br2 Cu N2 O2'
_chemical_formula_sum            'C36 H26 Br2 Cu N2 O2'
_chemical_formula_weight         741.95
_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                 104.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2550(10)
_cell_length_b                   12.524(2)
_cell_length_c                   13.538(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.43
_cell_measurement_theta_min      4.12
_cell_volume                     1520.4(4)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2762
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.208
_refine_ls_goodness_of_fit_obs   1.387
_refine_ls_hydrogen_treatment
'H-atom parameters were constrained to parent sites'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_restrained_S_obs      1.387
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_obs          .056
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + 3.7194P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.097
_refine_ls_wR_factor_obs         .090
_reflns_number_observed          1866
_reflns_number_total             2760
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1532.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
3.7194P] 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^) + 3.7194P] where P =
(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007493