Di-μ-chloro-bis[(2,2':6,2''-terpyridine-κ^3^<i>N</i>)copper(II)] diperchlorate: the triclinic polymorph
Gilles Gasser; Gaël Labat; Helen Stoeckli-Evans; Acta Crystallographica Section E 60 (2004) m244–m246; doi:10.1107/S1600536804000443

data_2203189
_publ_section_title
;
 Di-\m-chloro-bis[(2,2':6,2''-terpyridine-\k^3^<i>N</i>)copper(II)]
 diperchlorate: the triclinic polymorph
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m244
_journal_page_last               m246
_journal_paper_doi               10.1107/S1600536804000443
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 Cl2 (C15 H11 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C30 H22 Cl2 Cu2 N6 2+, 2Cl O4 1-'
_chemical_formula_sum            'C30 H22 Cl4 Cu2 N6 O8'
_chemical_formula_weight         863.42
_chemical_name_systematic
;
Di-\m-chloro-bis[(2,2':6,2"-terpyridine-\k^3^N)copper(II)] diperchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.431(13)
_cell_angle_beta                 93.524(13)
_cell_angle_gamma                102.678(14)
_cell_formula_units_Z            2
_cell_length_a                   6.9905(8)
_cell_length_b                   9.8696(11)
_cell_length_c                   23.782(2)
_cell_measurement_reflns_used    6421
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.15
_cell_volume                     1596.5(3)
_computing_cell_refinement       'CELL (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 2000)'
_computing_molecular_graphics    'PLATON99 (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.1956
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12643
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS in PLATON; Spek, 1990)'
_exptl_crystal_colour            pale_blue
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0663P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                2512
_reflns_number_total             5819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6078.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        1596.6(3)
_cod_database_code               2203189
_cod_database_fobs_code          2203189