[Cu(phen)~2~(μ-IDA)Cu(phen)](ClO~4~)~2~·CH~3~OH: tridentate and monodentate binding to two copper(II) species by a bridging ligand
Wei, Yi-Bin; Yuan, Cai-Xia; Yang, Pin; Acta Crystallographica Section C 60 (2004) m512–m514; doi:10.1107/S010827010402102X

data_2014589
_publ_section_title
;
 [Cu(phen)~2~(\m-IDA)Cu(phen)](ClO~4~)~2~&#x00B7;CH~3~OH: tridentate
 and monodentate binding to two copper(II) species by a bridging ligand
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m512
_journal_page_last               m514
_journal_paper_doi               10.1107/S010827010402102X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu2 (C4 H5 N O4) (C12 H8 N2)3] (Cl O4)2 , C H4 O'
_chemical_formula_moiety         'C40 H29 Cu2 N7 O4 2+ , 2Cl O4 - , C H4 O'
_chemical_formula_sum            'C41 H33 Cl2 Cu2 N7 O13'
_chemical_formula_weight         1029.74
_chemical_name_common
;
\m-iminodiacetato-1:2\k^4^O,N,O':O''-tris(1,10-phenanthroline)-
1\k^4^N,N';2\k^2^N,N'-dicopper(II) diperchlorate methanol solvate
;
_chemical_name_systematic
;
\m-iminodiacetato-1:2\k^4^O,N,O':O''-tris(1,10-phenanthroline)-
1\k^4^N,N';2\k^2^N,N'-dicopper(II) diperchlorate methanol solvate
;
_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           SHELXL97
_cell_angle_alpha                72.785(4)
_cell_angle_beta                 82.336(4)
_cell_angle_gamma                78.048(5)
_cell_formula_units_Z            2
_cell_length_a                   10.511(3)
_cell_length_b                   13.707(4)
_cell_length_c                   15.551(5)
_cell_measurement_reflns_used    2337
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.007
_cell_measurement_theta_min      2.327
_cell_volume                     2087.5(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8597
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.7104
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0774
_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^)+(0.0826P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                4501
_reflns_number_total             7184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1091.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        2087.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014589
_cod_database_fobs_code          2014589