#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:58:15 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716267.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_7716267
loop_
_publ_author_name
'Deng, Jiangtao'
'Huang, Huilin'
'Li, Zhentao'
'Jing, Xu'
'Duan, Chunying'
_publ_section_title
;
 A novel Cu(I)-based coordination polymer for efficient photocatalytic
 oxidation of C(sp³)-H bonds.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10055
_journal_page_last               10059
_journal_paper_doi               10.1039/d4dt01257g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C7 H8 Cl Cu N4 S'
_chemical_formula_sum            'C7 H8 Cl Cu N4 S'
_chemical_formula_weight         279.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-29 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.414(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.146(3)
_cell_length_b                   12.159(3)
_cell_length_c                   7.2164(18)
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.35
_cell_volume                     973.6(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.1262
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            28051
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.294
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.4768
_exptl_absorpt_correction_T_min  0.4053
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1355 before and 0.1036 after correction.
The Ratio of minimum to maximum transmission is 0.8500.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.364
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1383
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.1373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3498
_refine_ls_wR_factor_ref         0.3521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1293
_reflns_number_total             1383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01257g2.cif
_cod_data_source_block           123wedc
_cod_depositor_comments          'Adding full bibliography for 7716267.cif.'
_cod_original_cell_volume        973.6(5)
_cod_database_code               7716267
_shelx_shelxl_version_number     2016/6
_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_max   0.948
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C007) \\sim Ueq, Uanis(C00E) \\sim Ueq, Uanis(C00D) \\sim Ueq,
Uanis(C00B) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C008) \\sim Ueq,
Uanis(C00A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S003) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
3.a Aromatic/amide H refined with riding coordinates:
 N004(H004), C008(H008), C00B(H00C), C00C(H00D), C00D(H00E), C00E(H00F)
3.b X=CH2 refined with riding coordinates:
 N006(H00A,H00B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_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
Cu01 Cu 0.71469(18) 0.34509(17) 0.1886(3) 0.0189(9) Uani 1 1 d . . . . .
Cl02 Cl 0.8144(4) 0.5160(3) 0.1877(6) 0.0203(11) Uani 1 1 d . . . . .
S003 S -0.2162(4) 0.2888(4) 0.5134(6) 0.0182(11) Uani 1 1 d . U . . .
N004 N -0.0038(14) 0.3417(12) 0.416(2) 0.022(4) Uani 1 1 d . . . . .
H004 H -0.032481 0.409159 0.409794 0.026 Uiso 1 1 calc R . . . .
N005 N 0.1127(12) 0.3207(12) 0.377(2) 0.019(3) Uani 1 1 d . . . . .
N006 N -0.0289(13) 0.1562(12) 0.465(2) 0.020(3) Uani 1 1 d . . . . .
H00A H 0.044557 0.145422 0.433562 0.024 Uiso 1 1 calc R . . . .
H00B H -0.072411 0.100060 0.496649 0.024 Uiso 1 1 calc R . . . .
C007 C 0.2999(14) 0.3888(14) 0.293(2) 0.014(4) Uani 1 1 d . U . . .
C008 C 0.1776(15) 0.4016(15) 0.336(2) 0.019(4) Uani 1 1 d . U . . .
H008 H 0.143841 0.473402 0.334256 0.023 Uiso 1 1 calc R . . . .
N009 N 0.5399(13) 0.3647(12) 0.216(2) 0.019(3) Uani 1 1 d . . . . .
C00A C -0.0738(17) 0.2572(16) 0.466(2) 0.022(4) Uani 1 1 d . U . . .
C00B C 0.373(2) 0.4780(19) 0.273(3) 0.039(5) Uani 1 1 d . U . . .
H00C H 0.343243 0.550064 0.291405 0.047 Uiso 1 1 calc R . . . .
C00C C 0.4908(19) 0.4632(17) 0.225(3) 0.035(5) Uani 1 1 d . U . . .
H00D H 0.536769 0.526000 0.198086 0.042 Uiso 1 1 calc R . . . .
C00D C 0.467(2) 0.278(2) 0.234(4) 0.047(6) Uani 1 1 d . U . . .
H00E H 0.499325 0.206733 0.220412 0.056 Uiso 1 1 calc R . . . .
C00E C 0.347(2) 0.286(2) 0.273(4) 0.051(6) Uani 1 1 d . U . . .
H00F H 0.298841 0.222466 0.283685 0.061 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
Cl02 Cu01 S003 98.08(16) . 1_655 ?
S003 Cu01 Cl02 116.84(18) 4_665 . ?
S003 Cu01 S003 103.82(13) 4_665 1_655 ?
N009 Cu01 Cl02 111.2(4) . . ?
N009 Cu01 S003 122.3(5) . 4_665 ?
N009 Cu01 S003 99.0(4) . 1_655 ?
Cu01 S003 Cu01 129.6(2) 4_466 1_455 ?
C00A S003 Cu01 94.8(6) . 1_455 ?
C00A S003 Cu01 109.1(7) . 4_466 ?
N005 N004 H004 120.3 . . ?
C00A N004 H004 120.3 . . ?
C00A N004 N005 119.3(14) . . ?
C008 N005 N004 118.2(15) . . ?
H00A N006 H00B 120.0 . . ?
C00A N006 H00A 120.0 . . ?
C00A N006 H00B 120.0 . . ?
C00B C007 C008 121.4(17) . . ?
C00E C007 C008 120.2(18) . . ?
C00E C007 C00B 118.3(18) . . ?
N005 C008 C007 122.6(16) . . ?
N005 C008 H008 118.7 . . ?
C007 C008 H008 118.7 . . ?
C00C N009 Cu01 121.8(13) . . ?
C00C N009 C00D 116.6(17) . . ?
C00D N009 Cu01 121.5(14) . . ?
N004 C00A S003 116.9(14) . . ?
N006 C00A S003 124.8(15) . . ?
N006 C00A N004 118.2(16) . . ?
C007 C00B H00C 119.9 . . ?
C007 C00B C00C 120(2) . . ?
C00C C00B H00C 119.9 . . ?
N009 C00C C00B 122(2) . . ?
N009 C00C H00D 119.0 . . ?
C00B C00C H00D 119.0 . . ?
N009 C00D H00E 117.8 . . ?
N009 C00D C00E 124(2) . . ?
C00E C00D H00E 117.8 . . ?
C007 C00E C00D 118(2) . . ?
C007 C00E H00F 121.0 . . ?
C00D C00E H00F 121.0 . . ?
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
Cu01 Cl02 2.357(5) . ?
Cu01 S003 2.493(5) 1_655 ?
Cu01 S003 2.242(5) 4_665 ?
Cu01 N009 1.992(15) . ?
S003 C00A 1.699(19) . ?
N004 H004 0.8800 . ?
N004 N005 1.38(2) . ?
N004 C00A 1.36(2) . ?
N005 C008 1.27(2) . ?
N006 H00A 0.8800 . ?
N006 H00B 0.8800 . ?
N006 C00A 1.33(2) . ?
C007 C008 1.43(2) . ?
C007 C00B 1.37(3) . ?
C007 C00E 1.36(3) . ?
C008 H008 0.9500 . ?
N009 C00C 1.32(3) . ?
N009 C00D 1.34(3) . ?
C00B H00C 0.9500 . ?
C00B C00C 1.40(3) . ?
C00C H00D 0.9500 . ?
C00D H00E 0.9500 . ?
C00D C00E 1.40(3) . ?
C00E H00F 0.9500 . ?
