Convenient synthesis of copper(I) halide quasi-one-dimensional coordination polymers: their structures and solid-state luminescent properties.
Masahara, Shingo; Yokoyama, Hiromichi; Suzaki, Yuji; Ide, Tomohito; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8889–8898; doi:10.1039/d1dt01571k

data_7707452
_publ_section_title
;
 Convenient synthesis of copper(I) halide quasi-one-dimensional
 coordination polymers: their structures and solid-state luminescent
 properties.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8889
_journal_page_last               8898
_journal_paper_doi               10.1039/d1dt01571k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C7 H9 Cl Cu N'
_chemical_formula_sum            'C7 H9 Cl Cu N'
_chemical_formula_weight         206.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-13 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.657(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4029(5)
_cell_length_b                   14.8238(6)
_cell_length_c                   7.9397(3)
_cell_measurement_reflns_used    4137
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      76.1310
_cell_measurement_theta_min      6.7250
_cell_volume                     1550.27(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -108.00 -56.00   0.50    0.05    --  -46.45-152.00 -49.00  104
  2  \w   -141.00 -77.00   0.50    0.05    -- -102.00-121.00 109.00  128
  3  \w    -23.00  24.00   0.50    0.05    --  -46.45  19.00-150.00   94
  4  \w    -59.00 -29.00   0.50    0.05    -- -102.00  61.00-120.00   60
  5  \w    -64.00 -38.00   0.50    0.05    -- -102.00  61.00-150.00   52
  6  \w    -76.00 -51.00   0.50    0.05    --  -46.45 121.00-167.00   50
  7  \w   -102.00 -31.00   0.50    0.05    -- -102.00  77.00-150.00  142
  8  \w    -69.00 -37.00   0.50    0.05    -- -102.00  61.00  30.00   64
  9  \w    -60.00 -29.00   0.50    0.05    -- -102.00  61.00  60.00   62
 10  \w     62.00 102.00   0.50    0.05    --   46.45 152.00  -7.00   80
 11  \w    101.00 143.00   0.50    0.05    --  104.61 121.00-167.00   84
 12  \w     93.00 175.00   0.50    0.05    --  104.61  30.00-180.00  164
 13  \w     91.00 126.00   0.50    0.05    --  104.61-152.00 -49.00   70
 14  \w     52.00  77.00   0.50    0.05    --   46.45-121.00 109.00   50
 15  \w     71.00  96.00   0.50    0.05    --  104.61-121.00 109.00   50
 16  \w     54.00  99.00   0.50    0.05    --  104.61 -94.00 120.00   90
 17  \w     50.00 105.00   0.50    0.05    --  104.61 -94.00  30.00  110
 18  \w    102.00 165.00   0.50    0.05    --  104.61  30.00 120.00  126
 19  \w     26.00 118.00   0.50    0.05    --   46.45  77.00   0.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0544909000
_diffrn_orient_matrix_UB_12      -0.0904311000
_diffrn_orient_matrix_UB_13      -0.0137739000
_diffrn_orient_matrix_UB_21      0.1024937000
_diffrn_orient_matrix_UB_22      0.0497753000
_diffrn_orient_matrix_UB_23      0.0201096000
_diffrn_orient_matrix_UB_31      0.0151067000
_diffrn_orient_matrix_UB_32      -0.0114124000
_diffrn_orient_matrix_UB_33      0.1958932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.283
_diffrn_reflns_theta_min         5.970
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.097
_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         1549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0325
_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/[\s^2^(Fo^2^)+(0.0519P)^2^+2.7299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1500
_reflns_number_total             1549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01571k2.cif
_cod_data_source_block           hy324
_cod_depositor_comments
'Adding full bibliography for 7707451--7707455.cif.'
_cod_database_code               7707452
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.646
_shelx_estimated_absorpt_t_min   0.122
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C3(H3)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              53250
_shelx_hkl_checksum              84269
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.642
_oxdiff_exptl_absorpt_empirical_full_min 0.569