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_7240533
_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         'C26 H24 N4 O4 Zn, 2(C H Cl3)'
_chemical_formula_sum            'C28 H26 Cl6 N4 O4 Zn'
_chemical_formula_weight         760.60
_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             2019-12-16
_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                 97.780(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2026(3)
_cell_length_b                   20.3546(5)
_cell_length_c                   15.8428(5)
_cell_measurement_reflns_used    13275
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.5850
_cell_measurement_theta_min      2.7080
_cell_volume                     3259.79(16)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -48.00  65.00   1.00   32.50    --  -14.21  77.00 120.00  113
  2  \w    -19.00  93.00   1.00   32.50    --   14.36  77.00-150.00  112
  3  \w    -19.00  93.00   1.00   32.50    --   14.36  77.00 -30.00  112
  4  \w    -12.00  42.00   1.00   32.50    --   14.36  37.00 120.00   54
  5  \w     34.00 103.00   1.00   32.50    --   14.36-178.00  30.00   69
;
_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      -0.0043317000
_diffrn_orient_matrix_UB_12      0.0337678000
_diffrn_orient_matrix_UB_13      0.0103163000
_diffrn_orient_matrix_UB_21      0.0245611000
_diffrn_orient_matrix_UB_22      0.0085413000
_diffrn_orient_matrix_UB_23      -0.0383374000
_diffrn_orient_matrix_UB_31      -0.0655893000
_diffrn_orient_matrix_UB_32      0.0009758000
_diffrn_orient_matrix_UB_33      -0.0215808000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.385
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37186
_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    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0417P)^2^+4.0939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6163
_reflns_number_total             7490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra03192e3.cif
_cod_data_source_block           10b
_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               7240533
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.831
_shelx_estimated_absorpt_t_min   0.360
_shelx_res_checksum              48130