Chlorido[2,4-dibromo-6-(2-pyridylmethylaminomethyl)phenolato]copper(II)
Ma, Ji-Cheng; Yang, Jin; Ma, Jian-Fang; Acta Crystallographica Section E 63 (2007) m2431–m2431; doi:10.1107/S1600536807041669

data_2215136
_publ_section_title
;
 Chlorido[2,4-dibromo-6-(2-pyridylmethylaminomethyl)phenolato]copper(II)
;
_journal_coeditor_code           HB2515
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2431
_journal_page_last               m2431
_journal_paper_doi               10.1107/S1600536807041669
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C13 H11 Br2 N2 O) Cl]'
_chemical_formula_moiety         'C13 H11 Br2 Cl Cu N2 O'
_chemical_formula_sum            'C13 H11 Br2 Cl Cu N2 O'
_chemical_formula_weight         470.05
_chemical_name_systematic
;
Chlorido[2,4-dibromo-6-(2-pyridylmethylaminomethyl)phenolato]copper(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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.179(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.447(4)
_cell_length_b                   16.628(5)
_cell_length_c                   6.881(2)
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.0
_cell_volume                     1518.9(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      305(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       \w
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8786
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.870
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2044
_reflns_number_total             3459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2515.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1518.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215136
_cod_database_fobs_code          2215136