Chloridotetrakis(pyridine-4-carbaldehyde-κ<i>N</i>)copper(II) chloride
Meng, Xiu-Jin; Zhang, Shu-Hua; Yang, Ge-Ge; Huang, Xue-Ren; Jiang, Yi-Min; Acta Crystallographica Section E 65 (2009) m1380–; doi:10.1107/S1600536809041816

data_2223852
_publ_section_title
;
 Chloridotetrakis(pyridine-4-carbaldehyde-\k<i>N</i>)copper(II)
 chloride
;
_journal_coeditor_code           IM2137
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1380
_journal_paper_doi               10.1107/S1600536809041816
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu Cl (C6 H5 N O) 4] Cl'
_chemical_formula_moiety         'C24 H20 Cl Cu N4 O4 +, Cl -'
_chemical_formula_sum            'C24 H20 Cl2 Cu N4 O4'
_chemical_formula_weight         562.88
_chemical_name_systematic
;
Chloridotetrakis(pyridine-4-carbaldehyde-\k<i>N</i>)copper(II) chloride
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5035(3)
_cell_length_b                   10.5035(3)
_cell_length_c                   11.3751(6)
_cell_measurement_reflns_used    1162
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.64
_cell_volume                     1254.94(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9150
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.8246
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.179
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1126
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0910P)^2^+0.4771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                1083
_reflns_number_total             1126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2137.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               2223852
_cod_database_fobs_code          2223852