Influence of the synthetic conditions on a formation of 1-D, 2-D and 3-D copper–chloride coordination polymers
Goreshnik, Evgeny; CrystEngComm 23 (2021) 7171–7178; doi:10.1039/D1CE01048D

data_7243553
_publ_section_title
;
 Influence of the synthetic conditions on a formation of 1-D, 2-D and 3-D
 copper--chloride coordination polymers
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7171
_journal_page_last               7178
_journal_paper_doi               10.1039/D1CE01048D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '0.5(Cl10 Cu6), C6 H14 N2'
_chemical_formula_sum            'C6 H14 Cl5 Cu3 N2'
_chemical_formula_weight         482.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-25 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3198(6)
_cell_length_b                   7.5743(3)
_cell_length_c                   10.1087(4)
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1880
_cell_measurement_theta_min      5.1200
_cell_volume                     1326.11(9)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_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    -53.00  -3.00   1.00    1.30    --  -41.11  48.00 165.00   50
  2  \w     -5.00  33.00   1.00    1.30    --  -41.11  73.00 -18.00   38
  3  \w     45.00  81.00   1.00    5.22    --  103.58 -48.00  16.00   36
  4  \w     76.00 135.00   1.00    5.22    --  103.58 -73.00-148.00   59
  5  \w    120.00 150.00   1.00    5.22    --  103.58  48.00 165.00   30
  6  \w     81.00 124.00   1.00    5.22    --  103.58  73.00 -18.00   43
  7  \w     31.00  72.00   1.00    1.30    --   41.11 -77.00 -30.00   41
  8  \w    -17.00  28.00   1.00    1.30    --   41.11 -77.00 -30.00   45
  9  \w    105.00 176.00   1.00    5.22    --  103.58  77.00-120.00   71
 10  \w    104.00 177.00   1.00    5.22    --  103.58  77.00 -60.00   73
 11  \w    119.00 177.00   1.00    5.22    --  103.58  77.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0885610000
_diffrn_orient_matrix_UB_12      0.0187305000
_diffrn_orient_matrix_UB_13      -0.0020407000
_diffrn_orient_matrix_UB_21      0.0072994000
_diffrn_orient_matrix_UB_22      -0.1634715000
_diffrn_orient_matrix_UB_23      0.0898635000
_diffrn_orient_matrix_UB_31      0.0039304000
_diffrn_orient_matrix_UB_32      -0.1195458000
_diffrn_orient_matrix_UB_33      -0.1230776000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4228
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.216
_diffrn_reflns_theta_min         5.066
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.631
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0684P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1197
_reflns_number_total             1392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01048d2.cif
_cod_data_source_block           exp_858
_cod_depositor_comments
'Adding full bibliography for 7243550--7243553.cif.'
_cod_database_code               7243553
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C24 H56 Cl20 Cu12 N8 '
_chemical_oxdiff_usercomment     '200 K'
_diffrn_oxdiff_digest_frames
;
01622ab0b7bb1101c596b586910a90b2f0005680932
;
_diffrn_oxdiff_digest_hkl
;
01b70ac0027651aa23befffa6dbd169aa31010
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H4A(0.5) H4B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
;
_shelx_res_checksum              81251
_shelx_hkl_checksum              7036
_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 3.509
_oxdiff_exptl_absorpt_empirical_full_min 0.695