Dimeric Iodo[1,1-di(2-pyridyl)-3-butenolato]copper(II) Bis(acetonitrile) Solvate, [Cu~2~(C~14~H~13~N~2~O)~2~I~2~].2CH~3~CN
Bhaduri, S.; Rugmini, V.; Sapre, N. Y.; Jones, P. G.; Acta Crystallographica Section C 52 (1996) 804–806; doi:10.1107/S0108270195013953

data_2004730
_publ_section_title
;
 Dimeric Iodo[1,1-di(2-pyridyl)-3-butenolato]copper(II)
 Bis(acetonitrile) Solvate, [Cu~2~(C~14~H~13~N~2~O)~2~I~2~].2CH~3~CN
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              804
_journal_page_last               806
_journal_paper_doi               10.1107/S0108270195013953
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu2 (C14 H13 N2 O1)2 I2], 2C1 H3 C1 N1'
_chemical_formula_moiety         'C28 H26 Cu2 I2 N4 O2, 2(C2 H3 N)'
_chemical_formula_sum            'C32 H32 Cu2 I2 N6 O2'
_chemical_formula_weight         913.52
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   15.442(3)
_cell_length_b                   14.865(4)
_cell_length_c                   30.383(7)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     6974(3)
_computing_cell_refinement       'Nicolet P3 software'
_computing_data_collection       'Nicolet P3 software'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens R3'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            8133
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   '\y scans (XEMP; Siemens, 1989)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.016
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6165
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.010
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_obs          0.0344
_refine_ls_shift/esd_max         0.093
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0383P)^2^ + 19.4731P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0973
_refine_ls_wR_factor_obs         0.0766
_reflns_number_observed          4403
_reflns_number_total             6170
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1121.cif
_cod_data_source_block           indi
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6974.(3)
_cod_database_code               2004730