Tetrakis(4-nitropyridine <i>N</i>-oxide-κ<i>O</i>)bis(perchlorato)copper(II)
Shi, Jing-Min; Chen, Ju-Na; Wu, Chang-Ju; Liu, Lian-Dong; Acta Crystallographica Section E 61 (2005) m2621–m2622; doi:10.1107/S1600536805036809

data_2207441
_publ_section_title
;
 Tetrakis(4-nitropyridine
 <i>N</i>-oxide-\k<i>O</i>)bis(perchlorato)copper(II)
;
_journal_coeditor_code           BH6043
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2621
_journal_page_last               m2622
_journal_paper_doi               10.1107/S1600536805036809
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (Cl O4)2 (C5 H4 N2 O3)4]'
_chemical_formula_moiety         'C20 H16 Cl2 Cu N8 O20'
_chemical_formula_sum            'C20 H16 Cl2 Cu N8 O20'
_chemical_formula_weight         822.85
_chemical_name_systematic
;
Tetrakis(4-nitropyridine N-oxide-\kO)bis(perchlorato)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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.938(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9557(19)
_cell_length_b                   9.8964(19)
_cell_length_c                   15.715(3)
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.937
_cell_measurement_theta_min      2.4475
_cell_volume                     1514.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7546
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.8173
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.698
_refine_ls_extinction_coef       0.0059(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0777P)^2^+1.3498P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                2351
_reflns_number_total             2668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh6043.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1514.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207441
_cod_database_fobs_code          2207441