#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:55:41 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059794.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_7059794
loop_
_publ_author_name
'Xu, Chanchan'
'Lv, Le'
'Luo, Dawei'
'Liu, Wei'
_publ_section_title
;
 Synthesis, structure and photoluminescence properties of three copper(i)
 iodide based inorganic--organic hybrid structures with pyrazine
 derivatives
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14103
_journal_page_last               14107
_journal_paper_doi               10.1039/D0NJ02341H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C5 H6 Cu I N2 O'
_chemical_formula_weight         300.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                84.065(2)
_cell_angle_beta                 89.980(2)
_cell_angle_gamma                76.690(2)
_cell_formula_units_Z            2
_cell_length_a                   4.1928(2)
_cell_length_b                   8.2514(4)
_cell_length_c                   11.4846(6)
_cell_measurement_reflns_used    4059
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.55
_cell_volume                     384.47(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6203
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.257
_diffrn_reflns_theta_min         2.551
_exptl_absorpt_coefficient_mu    6.785
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1723
_reflns_number_total             1901
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02341h2.cif
_cod_data_source_block           20200328ghyz0315_4_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059794--7059796.cif.

 Adding full bibliography for 7059794--7059796.cif.
;
_cod_database_code               7059794
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.496
_shelx_estimated_absorpt_t_max   0.580
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3096(9) 0.2843(5) 0.4494(3) 0.0348(8) Uani 1 1 d . . . . .
H1A H 0.519037 0.279839 0.410489 0.052 Uiso 1 1 calc R U . . .
H1B H 0.131071 0.353252 0.398548 0.052 Uiso 1 1 calc R U . . .
H1C H 0.274776 0.170700 0.465137 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5470(7) 0.2755(4) 0.6383(3) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.9587(8) 0.0616(4) 0.7069(3) 0.0311(7) Uani 1 1 d . . . . .
H3 H 1.105036 -0.042631 0.697685 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5655(7) 0.3531(4) 0.7402(3) 0.0249(6) Uani 1 1 d . . . . .
H4 H 0.418790 0.457386 0.748967 0.030 Uiso 1 1 calc R U . . .
C5 C 0.9820(8) 0.1334(4) 0.8084(3) 0.0276(7) Uani 1 1 d . . . . .
H5 H 1.138164 0.077177 0.867697 0.033 Uiso 1 1 calc R U . . .
Cu1 Cu 0.78912(9) 0.39526(5) 0.97517(4) 0.02482(11) Uani 1 1 d . . . . .
I1 I 0.66890(4) 0.71881(2) 0.90085(2) 0.02183(8) Uani 1 1 d . . . . .
N1 N 0.7417(6) 0.1303(3) 0.6205(3) 0.0275(6) Uani 1 1 d . . . . .
N2 N 0.7846(6) 0.2833(3) 0.8245(2) 0.0240(5) Uani 1 1 d . . . . .
O1 O 0.3153(6) 0.3567(3) 0.5585(2) 0.0307(5) Uani 1 1 d . . . . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 O1 121.0(3) . . ?
N1 C2 C4 122.8(3) . . ?
O1 C2 C4 116.1(3) . . ?
N1 C3 C5 123.5(3) . . ?
N1 C3 H3 118.2 . . ?
C5 C3 H3 118.2 . . ?
N2 C4 C2 120.9(3) . . ?
N2 C4 H4 119.5 . . ?
C2 C4 H4 119.5 . . ?
N2 C5 C3 120.5(3) . . ?
N2 C5 H5 119.7 . . ?
C3 C5 H5 119.7 . . ?
N2 Cu1 I1 112.97(7) . 2_767 ?
N2 Cu1 I1 103.67(8) . . ?
I1 Cu1 I1 114.717(15) 2_767 . ?
N2 Cu1 I1 101.71(8) . 2_667 ?
I1 Cu1 I1 104.967(16) 2_767 2_667 ?
I1 Cu1 I1 118.256(14) . 2_667 ?
N2 Cu1 Cu1 115.34(7) . 2_667 ?
I1 Cu1 Cu1 131.17(2) 2_767 2_667 ?
I1 Cu1 Cu1 59.585(16) . 2_667 ?
I1 Cu1 Cu1 58.671(15) 2_667 2_667 ?
N2 Cu1 Cu1 125.44(8) . 2_767 ?
I1 Cu1 Cu1 58.011(14) 2_767 2_767 ?
I1 Cu1 Cu1 56.706(15) . 2_767 ?
I1 Cu1 Cu1 132.82(2) 2_667 2_767 ?
Cu1 Cu1 Cu1 97.65(2) 2_667 2_767 ?
Cu1 I1 Cu1 65.283(15) 2_767 . ?
Cu1 I1 Cu1 104.967(16) 2_767 2_667 ?
Cu1 I1 Cu1 61.744(14) . 2_667 ?
C2 N1 C3 115.2(3) . . ?
C4 N2 C5 116.9(3) . . ?
C4 N2 Cu1 119.7(2) . . ?
C5 N2 Cu1 123.3(2) . . ?
C2 O1 C1 116.7(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
C1 O1 1.446(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.320(4) . ?
C2 O1 1.344(4) . ?
C2 C4 1.401(4) . ?
C3 N1 1.334(5) . ?
C3 C5 1.375(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.325(4) . ?
C4 H4 0.9500 . ?
C5 N2 1.351(4) . ?
C5 H5 0.9500 . ?
Cu1 N2 2.046(3) . ?
Cu1 I1 2.6111(4) 2_767 ?
Cu1 I1 2.6494(5) . ?
Cu1 I1 2.6748(4) 2_667 ?
Cu1 Cu1 2.7321(7) 2_667 ?
Cu1 Cu1 2.8376(8) 2_767 ?
