#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:55:41 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059796.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_7059796
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            'C6 H8 Cu I N2'
_chemical_formula_weight         298.58
_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                72.597(2)
_cell_angle_beta                 66.733(2)
_cell_angle_gamma                70.721(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7490(6)
_cell_length_b                   7.7769(5)
_cell_length_c                   8.1453(5)
_cell_measurement_reflns_used    2875
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.83
_cell_volume                     417.52(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.991
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4137
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.246
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    6.238
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.709
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0248P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1895
_reflns_number_total             2053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02341h2.cif
_cod_data_source_block           20200328gfdz2156_0315_2_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               7059796
_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   0.498
_shelx_estimated_absorpt_t_max   0.635
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 0.6241(7) 0.2918(6) 0.2083(6) 0.0243(9) Uani 1 1 d . . . . .
H1A H 0.552053 0.325394 0.123280 0.036 Uiso 1 1 calc R U . . .
H1B H 0.762584 0.249471 0.144062 0.036 Uiso 1 1 calc R U . . .
H1C H 0.602024 0.400344 0.257996 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5561(6) 0.1390(5) 0.3607(5) 0.0175(7) Uani 1 1 d . . . . .
C3 C 0.3122(6) 0.0100(5) 0.5755(5) 0.0162(7) Uani 1 1 d . . . . .
H3 H 0.178193 0.013302 0.631919 0.019 Uiso 1 1 calc R U . . .
C4 C 0.2989(7) 0.1696(5) 0.0132(6) 0.0243(9) Uani 1 1 d . . . . .
H4A H 0.422142 0.201536 -0.019384 0.036 Uiso 1 1 calc R U . . .
H4B H 0.309063 0.100303 -0.074152 0.036 Uiso 1 1 calc R U . . .
H4C H 0.268863 0.092924 0.135956 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1429(6) 0.3419(5) 0.0090(5) 0.0155(7) Uani 1 1 d . . . . .
C6 C -0.0640(6) 0.5944(5) 0.1318(5) 0.0158(7) Uani 1 1 d . . . . .
H6 H -0.113506 0.664101 0.225491 0.019 Uiso 1 1 calc R U . . .
Cu1 Cu 0.15683(8) 0.36604(6) 0.36942(7) 0.01947(13) Uani 1 1 d . . . . .
I1 I 0.19122(4) 0.69125(3) 0.38802(3) 0.01859(9) Uani 1 1 d . . . . .
N1 N 0.3651(5) 0.1495(4) 0.4380(4) 0.0154(6) Uani 1 1 d . . . . .
N2 N 0.0783(5) 0.4399(4) 0.1416(4) 0.0155(6) 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'
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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 120.2(4) . 2_656 ?
N1 C2 C1 119.1(3) . . ?
C3 C2 C1 120.7(4) 2_656 . ?
N1 C3 C2 123.2(4) . 2_656 ?
N1 C3 H3 118.4 . . ?
C2 C3 H3 118.4 2_656 . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 119.5(3) . 2_565 ?
N2 C5 C4 119.5(3) . . ?
C6 C5 C4 121.0(3) 2_565 . ?
N2 C6 C5 123.4(3) . 2_565 ?
N2 C6 H6 118.3 . . ?
C5 C6 H6 118.3 2_565 . ?
N1 Cu1 N2 129.45(12) . . ?
N1 Cu1 I1 112.08(9) . . ?
N2 Cu1 I1 101.13(8) . . ?
N1 Cu1 I1 107.28(9) . 2_566 ?
N2 Cu1 I1 96.33(10) . 2_566 ?
I1 Cu1 I1 108.464(18) . 2_566 ?
Cu1 I1 Cu1 71.535(19) . 2_566 ?
C3 N1 C2 116.6(3) . . ?
C3 N1 Cu1 119.0(3) . . ?
C2 N1 Cu1 124.3(2) . . ?
C6 N2 C5 117.0(3) . . ?
C6 N2 Cu1 116.1(2) . . ?
C5 N2 Cu1 126.6(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 C2 1.498(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.345(5) . ?
C2 C3 1.390(5) 2_656 ?
C3 N1 1.343(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.481(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.346(4) . ?
C5 C6 1.396(5) 2_565 ?
C6 N2 1.343(5) . ?
C6 H6 0.9500 . ?
Cu1 N1 2.027(3) . ?
Cu1 N2 2.041(3) . ?
Cu1 I1 2.6826(5) . ?
Cu1 I1 2.7263(6) 2_566 ?
