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_7707451
_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         'C5 H4 Br Cu I N'
_chemical_formula_sum            'C5 H4 Br Cu I N'
_chemical_formula_weight         348.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0975(2)
_cell_length_b                   11.5751(6)
_cell_length_c                   16.3426(8)
_cell_measurement_reflns_used    2233
_cell_measurement_temperature    90
_cell_measurement_theta_max      74.5140
_cell_measurement_theta_min      2.7390
_cell_volume                     775.11(7)
_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 0.960
_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      0.00  29.00   0.50    0.05    --   46.57 -24.00 -68.00   58
  2  \w     39.00  72.00   0.50    0.05    --  104.61 -61.00-150.00   66
  3  \w     38.00  72.00   0.50    0.05    --  104.61 -61.00 -90.00   68
  4  \w     37.00  63.00   0.50    0.05    --  104.61 -61.00 -60.00   52
  5  \w    -24.00  26.00   0.50    0.05    --  -46.57  19.00 150.00  100
  6  \w    -57.00 -31.00   0.50    0.05    -- -102.00  61.00   0.00   52
  7  \w    -56.00 -29.00   0.50    0.05    -- -102.00 128.00 -47.00   54
  8  \w    -54.00 -29.00   0.50    0.05    -- -102.00 100.00-122.00   50
  9  \w    -95.00 -70.00   0.50    0.05    -- -102.00 100.00-122.00   50
 10  \w   -111.00 -67.00   0.50    0.05    -- -102.00 128.00 -47.00   88
 11  \w    -24.00  26.00   0.50    0.05    --  -46.57  19.00-150.00  100
 12  \w   -112.00 -75.00   0.50    0.05    --  -46.57-125.00-150.00   74
 13  \w   -158.00 -93.00   0.50    0.05    -- -102.00 -24.00 -68.00  130
;
_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      -0.1140264000
_diffrn_orient_matrix_UB_12      0.0131988000
_diffrn_orient_matrix_UB_13      0.0893734000
_diffrn_orient_matrix_UB_21      -0.0288611000
_diffrn_orient_matrix_UB_22      -0.1322839000
_diffrn_orient_matrix_UB_23      0.0075079000
_diffrn_orient_matrix_UB_31      0.3570211000
_diffrn_orient_matrix_UB_32      -0.0063908000
_diffrn_orient_matrix_UB_33      0.0290828000
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2498
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         4.681
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    40.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32650
_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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.986
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.239
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.097(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0315
_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/[\s^2^(Fo^2^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.427
_reflns_Friedel_fraction_full    0.704
_reflns_Friedel_fraction_max     0.646
_reflns_number_gt                1308
_reflns_number_total             1329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01571k2.cif
_cod_data_source_block           hy305
_cod_depositor_comments
'Adding full bibliography for 7707451--7707455.cif.'
_cod_database_code               7707451
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.195
_shelx_estimated_absorpt_t_min   0.018
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.903(11)
 0.097(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C1(H1), C4(H4)
;
_shelx_res_checksum              51754
_shelx_hkl_checksum              69627
_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 2.478
_oxdiff_exptl_absorpt_empirical_full_min 0.624