Di-μ-iodido-bis[(<i>N</i>-morpholino-2-pyridylmethanimine-κ^2^<i>N</i>,<i>N</i>')copper(I)] acetonitrile solvate
Dehghanpour, Saeed; Rominger, Frank; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2377–m2377; doi:10.1107/S1600536807039670

data_2215026
_publ_section_title
;Di-\m-iodido-bis[(<i>N</i>-morpholino-2-pyridylmethanimine-\k^2^<i>N</i>,<i>N</i>')copper(I)]
 acetonitrile solvate
;
_journal_coeditor_code           BT2476
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2377
_journal_page_last               m2377
_journal_paper_doi               10.1107/S1600536807039670
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 I2 (C10 H13 N3 O)2], C2 H3 N'
_chemical_formula_moiety         'C20 H26 Cu2 I2 N6 O2, C2 H3 N'
_chemical_formula_sum            'C22 H29 Cu2 I2 N7 O2'
_chemical_formula_weight         804.40
_chemical_name_systematic
;
Di-\m-iodido-bis[(N-morpholino-2-pyridylmethanimine-\k^2^N,N')copper(I)]
acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0206(2)
_cell_length_b                   10.28200(10)
_cell_length_c                   17.20860(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     2822.41(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13511
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.726
_exptl_absorpt_correction_T_max  0.8356
_exptl_absorpt_correction_T_min  0.4683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0356P)^2^+6.1582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2897
_reflns_number_total             3247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2476.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215026
_cod_database_fobs_code          2215026