From cyclic amines and acetonitrile to amidine zinc(ii) complexes
Podjed, Nina; Modec, Barbara; Alcaide, María M.; López-Serrano, Joaquín; RSC Advances 10 (2020) 18200–18221; doi:10.1039/D0RA03192E

data_7240520
_publ_section_title
;
 From cyclic amines and acetonitrile to amidine zinc(ii) complexes
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              18200
_journal_page_last               18221
_journal_paper_doi               10.1039/D0RA03192E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C27 H26 N4 O4 Zn, 2(C H Cl3)'
_chemical_formula_sum            'C29 H28 Cl6 N4 O4 Zn'
_chemical_formula_weight         774.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.23980(10)
_cell_length_b                   20.2129(2)
_cell_length_c                   16.02080(10)
_cell_measurement_reflns_used    14056
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.0990
_cell_measurement_theta_min      3.4840
_cell_volume                     3286.50(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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   -116.00 -17.00   1.00    1.50    --  -41.76 -37.00  30.00   99
  2  \w    -66.00  33.00   1.00    1.50    --  -41.76  37.00-150.00   99
  3  \w     23.00  98.00   1.00    1.50    --   41.76-125.00-150.00   75
  4  \w     80.00 178.00   1.00    6.00    --  109.50  61.00-120.00   98
  5  \w     27.00 109.00   1.00    6.00    --  109.50 -94.00-150.00   82
  6  \w     33.00 138.00   1.00    6.00    --  109.50 -30.00   0.00  105
  7  \w     94.00 178.00   1.00    6.00    --  109.50 125.00-180.00   84
  8  \w     37.00 139.00   1.00    6.00    --  109.50 -61.00  90.00  102
  9  \w     81.00 178.00   1.00    6.00    --  109.50  30.00   0.00   97
 10  \w     36.00 118.00   1.00    6.00    --  109.50-125.00 150.00   82
 11  \w     37.00 119.00   1.00    6.00    --  109.50-127.00  97.00   82
 12  \w     36.00 118.00   1.00    6.00    --  109.50-125.00 -30.00   82
 13  \w     27.00 109.00   1.00    6.00    --  109.50 -94.00  90.00   82
 14  \w     94.00 178.00   1.00    6.00    --  109.50 125.00  60.00   84
 15  \w   -116.00 -17.00   1.00    1.50    --  -41.76 -37.00 150.00   99
 16  \w   -114.00 -14.00   1.00    1.50    --  -41.76 -57.00 -90.00  100
 17  \w    -30.00  70.00   1.00    1.50    --   41.76 -57.00 -60.00  100
 18  \w     81.00 106.00   1.00    6.00    --  109.50  30.00  60.00   25
 19  \w     84.00 178.00   1.00    6.00    --  109.50  45.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, 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      -0.0352409000
_diffrn_orient_matrix_UB_12      -0.0543254000
_diffrn_orient_matrix_UB_13      -0.0666708000
_diffrn_orient_matrix_UB_21      -0.0235130000
_diffrn_orient_matrix_UB_22      0.0533155000
_diffrn_orient_matrix_UB_23      -0.0690826000
_diffrn_orient_matrix_UB_31      0.1457165000
_diffrn_orient_matrix_UB_32      -0.0045494000
_diffrn_orient_matrix_UB_33      -0.0138567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.403
_diffrn_reflns_theta_min         3.540
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0366
_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^)+(0.0446P)^2^+1.2494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6008
_reflns_number_total             6741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra03192e3.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240517--7240533.cif.
;
_cod_database_code               7240520
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.651
_shelx_estimated_absorpt_t_min   0.105
_shelx_res_checksum              21631