Structure and aggregation properties of a Schiff-base zinc(ii) complex derived from cis-1,2-diaminocyclohexane.
Consiglio, Giuseppe; Oliveri, Ivan Pietro; Punzo, Francesco; Thompson, Amber L.; Di Bella, Santo; Failla, Salvatore; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13040–13048; doi:10.1039/c5dt01148e

data_7035373
_publ_section_title
;
 Structure and aggregation properties of a Schiff-base zinc(ii) complex
 derived from cis-1,2-diaminocyclohexane.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13040
_journal_page_last               13048
_journal_paper_doi               10.1039/c5dt01148e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C44 H48 N4 O8 Zn2, C4 H10 O, 0.8338(C H Cl3)'
_chemical_formula_sum            'C48.83 H58.83 Cl2.5 N4 O9 Zn2'
_chemical_formula_weight         1065.28
_chemical_melting_point          ?
_chemical_name_systematic
'[N,N-Bis(4-methoxy-2-hydroxybenzylidene)-cis-1,2-cyclohexanediaminato]Zinc(II)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-01-17
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2015-03-19 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.4603(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1326(1)
_cell_length_b                   21.8193(1)
_cell_length_c                   17.6167(1)
_cell_measurement_reflns_used    34545
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     4983.29(6)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60006
_diffrn_reflns_theta_full        76.114
_diffrn_reflns_theta_max         76.114
_diffrn_reflns_theta_min         3.966
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.893
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2217.393
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.0016142
_refine_ls_shift/su_mean         0.0000776
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 9.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0910
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0910
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4898
_reflns_number_total             5209
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.30
_oxford_diffrn_Wilson_scale      0.25
_oxford_refine_ls_r_factor_ref   0.0363
_oxford_refine_ls_scale          1.952(11)
_oxford_reflns_number_all        5189
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 011alt14
_cod_data_source_file            c5dt01148e2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035373.cif.
;
_cod_original_cell_volume        4983.29(3)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C48.83 H58.83 Cl2.50 N4 O9 Zn2'
_cod_database_code               7035373