Synthesis, Crystal Structure, and Magnetic Properties of a One-Dimensional Polymeric Copper(II) Complex, Containing Unicoordinated Phthalato Bridges
Evangelos G. Bakalbassis; Damianos G. Paschalidis; Catherine P. Raptopoulou; Vasilis Tangoulis; Inorganic Chemistry 37 (1998) 4735–4737; doi:10.1021/ic980034w

data_4322973
_publ_section_title
;
 Synthesis, Crystal Structure, and Magnetic Properties of a
 One-Dimensional Polymeric Copper(II) Complex, Containing Unicoordinated
 Phthalato Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4735
_journal_page_last               4737
_journal_paper_doi               10.1021/ic980034w
_journal_volume                  37
_journal_year                    1998
_chemical_formula_analytical     '[Cu(phthalato)(diethyltriamine)]. 0.5 MeOH'
_chemical_formula_structural     '[Cu(C8 H4 O4)(C4 H13 N3)]. 0.5 CH3OH'
_chemical_formula_sum            'C12.5 H19 Cu N3 O4.5'
_chemical_formula_weight         346.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.970(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.602(5)
_cell_length_b                   7.849(2)
_cell_length_c                   15.711(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      6.0
_cell_volume                     3004.5(11)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta scan'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2726
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        -3.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_type   'no absorption corrections'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      1.51
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+20.6390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1574
_refine_ls_wR_factor_obs         0.1446
_reflns_number_observed          2199
_reflns_number_total             2653
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980034w.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+20.6390P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+20.6390P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3005(1)
_cod_original_formula_sum        'C12.50 H19 Cu N3 O4.50'
_cod_database_code               4322973