#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/06/4310628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4310628
loop_
_publ_author_name
'Sara R. Halper'
'Mitchell R. Malachowski'
'Heather M. Delaney'
'Seth M. Cohen'
_publ_section_title
;
 Heteroleptic Copper Dipyrromethene Complexes: Synthesis, Structure, and
 Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1242
_journal_page_last               1249
_journal_paper_doi               10.1021/ic0352295
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C28 H20 Cu N6'
_chemical_formula_weight         504.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A e a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9282(7)
_cell_length_b                   8.9150(7)
_cell_length_c                   28.113(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2237.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            6241
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.8240
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2046
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.4969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                2017
_reflns_number_total             2046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352295si20031125_115511_1.cif
_cod_data_source_block           '[Cu(4-pyrdpm)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 

2021-08-29
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_sg_symbol_H-M   'A b a 2'
_cod_database_code               4310628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.0000 0.49907(3) 0.01170(10) Uani 1 2 d S . .
N1 N 0.64514(14) 1.06148(15) 0.45101(6) 0.0163(3) Uani 1 1 d . . .
N2 N 0.5000 1.0000 0.22598(18) 0.0143(8) Uani 1 2 d S . .
N3 N 0.43894(16) 0.85428(15) 0.54710(6) 0.0163(3) Uani 1 1 d . . .
N4 N 0.5000 1.0000 0.77249(18) 0.0143(8) Uani 1 2 d S . .
C1 C 0.78558(19) 1.10912(19) 0.45908(7) 0.0188(3) Uani 1 1 d . . .
H1A H 0.8265 1.1257 0.4898 0.023 Uiso 1 1 calc R . .
C2 C 0.86451(19) 1.13135(19) 0.41637(7) 0.0195(3) Uani 1 1 d . . .
H2B H 0.9648 1.1654 0.4132 0.023 Uiso 1 1 calc R . .
C3 C 0.76822(19) 1.0943(2) 0.38037(7) 0.0194(3) Uani 1 1 d . . .
H3A H 0.7894 1.0970 0.3473 0.023 Uiso 1 1 calc R . .
C4 C 0.63053(19) 1.05084(19) 0.40177(7) 0.0155(3) Uani 1 1 d . . .
C5 C 0.5000 1.0000 0.3794(2) 0.0133(9) Uani 1 2 d S . .
C6 C 0.5000 1.0000 0.3264(2) 0.0132(9) Uani 1 2 d S . .
C7 C 0.50771(16) 1.1337(2) 0.30047(9) 0.0147(4) Uani 1 1 d . . .
H7A H 0.5134 1.2275 0.3164 0.018 Uiso 1 1 calc R . .
C8 C 0.50696(16) 1.1275(2) 0.25098(9) 0.0149(4) Uani 1 1 d . . .
H8A H 0.5117 1.2194 0.2339 0.018 Uiso 1 1 calc R . .
C9 C 0.39085(18) 0.71405(18) 0.53913(7) 0.0185(3) Uani 1 1 d . . .
H9A H 0.3740 0.6731 0.5084 0.022 Uiso 1 1 calc R . .
C10 C 0.36838(19) 0.6348(2) 0.58196(7) 0.0194(3) Uani 1 1 d . . .
H10A H 0.3344 0.5343 0.5853 0.023 Uiso 1 1 calc R . .
C11 C 0.40543(18) 0.73191(19) 0.61787(7) 0.0189(3) Uani 1 1 d . . .
H11A H 0.4023 0.7112 0.6510 0.023 Uiso 1 1 calc R . .
C12 C 0.44943(19) 0.86941(17) 0.59638(7) 0.0154(3) Uani 1 1 d . . .
C13 C 0.5000 1.0000 0.6190(2) 0.0120(9) Uani 1 2 d S . .
C14 C 0.5000 1.0000 0.6724(2) 0.0128(9) Uani 1 2 d S . .
C15 C 0.6337(2) 1.00289(15) 0.69756(9) 0.0146(4) Uani 1 1 d . . .
H15A H 0.7272 1.0062 0.6815 0.018 Uiso 1 1 calc R . .
C16 C 0.6273(2) 1.00082(14) 0.74710(9) 0.0149(4) Uani 1 1 d . . .
H16A H 0.7193 0.9999 0.7640 0.018 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 92.33(9) 2_675 . ?
N1 Cu1 N3 148.42(6) 2_675 2_675 ?
N1 Cu1 N3 96.12(6) . 2_675 ?
N1 Cu1 N3 96.12(6) 2_675 . ?
N1 Cu1 N3 148.42(6) . . ?
N3 Cu1 N3 92.42(10) 2_675 . ?
C1 N1 C4 106.06(14) . . ?
C1 N1 Cu1 126.30(13) . . ?
C4 N1 Cu1 127.35(11) . . ?
C8 N2 C8 116.6(4) . 2_675 ?
C9 N3 C12 106.13(14) . . ?
C9 N3 Cu1 126.47(13) . . ?
C12 N3 Cu1 127.16(11) . . ?
C16 N4 C16 115.7(4) 2_675 . ?
N1 C1 C2 111.61(16) . . ?
C3 C2 C1 106.42(15) . . ?
C2 C3 C4 107.21(16) . . ?
N1 C4 C5 123.1(3) . . ?
N1 C4 C3 108.70(15) . . ?
C5 C4 C3 128.1(3) . . ?
C4 C5 C4 126.6(5) . 2_675 ?
C4 C5 C6 116.7(2) . . ?
C4 C5 C6 116.7(2) 2_675 . ?
C7 C6 C7 117.1(5) 2_675 . ?
C7 C6 C5 121.4(2) 2_675 . ?
C7 C6 C5 121.4(2) . . ?
C8 C7 C6 119.2(3) . . ?
N2 C8 C7 123.9(3) . . ?
N3 C9 C10 111.72(16) . . ?
C11 C10 C9 106.13(15) . . ?
C10 C11 C12 107.37(16) . . ?
N3 C12 C13 123.5(3) . . ?
N3 C12 C11 108.66(14) . . ?
C13 C12 C11 127.8(3) . . ?
C12 C13 C12 126.1(5) . 2_675 ?
C12 C13 C14 116.9(2) . . ?
C12 C13 C14 116.9(2) 2_675 . ?
C15 C14 C15 118.6(4) 2_675 . ?
C15 C14 C13 120.7(2) 2_675 . ?
C15 C14 C13 120.7(2) . . ?
C14 C15 C16 118.3(3) . . ?
N4 C16 C15 124.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.9506(16) 2_675 ?
Cu1 N1 1.9506(16) . ?
Cu1 N3 1.9516(16) 2_675 ?
Cu1 N3 1.9516(16) . ?
N1 C1 1.343(2) . ?
N1 C4 1.394(2) . ?
N2 C8 1.338(4) . ?
N2 C8 1.338(4) 2_675 ?
N3 C9 1.341(2) . ?
N3 C12 1.395(2) . ?
N4 C16 1.342(4) 2_675 ?
N4 C16 1.342(4) . ?
C1 C2 1.406(2) . ?
C2 C3 1.369(3) . ?
C3 C4 1.422(2) . ?
C4 C5 1.400(3) . ?
C5 C4 1.400(3) 2_675 ?
C5 C6 1.489(10) . ?
C6 C7 1.399(4) 2_675 ?
C6 C7 1.399(4) . ?
C7 C8 1.393(3) . ?
C9 C10 1.411(2) . ?
C10 C11 1.371(3) . ?
C11 C12 1.422(2) . ?
C12 C13 1.401(3) . ?
C13 C12 1.401(3) 2_675 ?
C13 C14 1.501(9) . ?
C14 C15 1.389(4) 2_675 ?
C14 C15 1.389(4) . ?
C15 C16 1.394(3) . ?
