μ-Acetato-1:2κ^2^<i>O</i>:<i>O</i>'-diacetato-1κ^2^<i>O</i>,<i>O</i>';2κ<i>O</i>-bis(di-2-pyridylamine)-1κ^2^<i>N</i>,<i>N</i>';2κ^2^<i>N</i>,<i>N</i>'-isothiocyanato-2κ<i>N</i>-dicopper(II)
Youngme, Sujittra; Chotkhun, Thidarat; Chaichit, Narongsak; Acta Crystallographica Section C 63 (2007) m59–m61; doi:10.1107/S0108270106054163

data_2015779
_publ_section_title
\m-Acetato-1:2\k^2^<i>O</i>:<i>O</i>'-diacetato-1\k^2^<i>O</i>,<i>O</i>';2\k<i>O</i>-bis(di-2-pyridylamine)-1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>,<i>N</i>'-isothiocyanato-2\k<i>N</i>-dicopper(II)
_journal_coeditor_code           DN3030
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m59
_journal_page_last               m61
_journal_paper_doi               10.1107/S0108270106054163
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)3 (N C S) (C10 H9 N3)2]'
_chemical_formula_moiety         'C27 H27 Cu2 N7 O6 S'
_chemical_formula_sum            'C27 H27 Cu2 N7 O6 S'
_chemical_formula_weight         704.70
_chemical_name_systematic
;[(Acetato-\k^2^O,O')(di-2-pyridylamine-\k^2^N^2^,N^2'^)copper(II)]-\m-acetato-
\k^2^O:O'-[(acetato-\kO)(di-2-pyridylamine-\k^2^N^2^,N^2'^)(isothiocyanato-
\kN)copper(II)]
;
_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                97.6450(10)
_cell_angle_beta                 101.4580(10)
_cell_angle_gamma                113.2150(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6949(2)
_cell_length_b                   10.4915(2)
_cell_length_c                   16.9001(2)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      1.26
_cell_volume                     1505.09(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL (Sheldrick 2000b) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000b)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8178
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000a)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polygon
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.2895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                4510
_reflns_number_total             5440
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3030.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:

'_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 
;
_cod_original_cell_volume        1505.09(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015779
_cod_database_fobs_code          2015779