Aqua(4'-hydroxy-2,2';6',6''-terpyridyl)copper(II) bis(perchlorate)
Jeitler, James R.; Turnbull, Mark M.; Acta Crystallographica Section E 61 (2005) m1846–m1848; doi:10.1107/S1600536805026103

data_2206774
_publ_section_title
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 Aqua(4'-hydroxy-2,2';6',6''-terpyridyl)copper(II) bis(perchlorate)
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_journal_coeditor_code           OB6569
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1846
_journal_page_last               m1848
_journal_paper_doi               10.1107/S1600536805026103
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C15 H11 N3) (H2 O)] (Cl O4)2'
_chemical_formula_moiety         'C15 H13 Cl2 Cu N3 O10'
_chemical_formula_sum            'C15 H13 Cl2 Cu N3 O10'
_chemical_formula_weight         529.72
_chemical_name_systematic
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 Aqua(4'-hydroxy-2,2',6',6''-terpyridyl)copper(II) perchlorate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.487(4)
_cell_length_b                   11.230(3)
_cell_length_c                   19.662(8)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      12.21
_cell_measurement_theta_min      4.86
_cell_volume                     1844.4(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        'SHELXTL (Siemens, 1985)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.1490
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2982
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        5.82
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1985)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2788
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0591P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                1455
_reflns_number_total             2788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6569.cif
_cod_data_source_block           I
_cod_depositor_comments
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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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206774
_cod_database_fobs_code          2206774