Crystal structure of {6,6'-dihydroxy-2,2'-[iminobis(propane-1,3-diylnitrilomethanylylidene)]diphenolato-κ^5^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1'^}copper(II)
Noor, Shabana; Kumar, Sarvendra; Sabir, Suhail; Seidel, Rüdiger W.; Goddard, Richard; Acta Crystallographica Section E 71 (2015) m203–m204; doi:10.1107/S2056989015019684

data_2241224
_publ_section_title
;
 Crystal structure of
 {6,6'-dihydroxy-2,2'-[iminobis(propane-1,3-diylnitrilomethanylylidene)]diphenolato-\k^5^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1'^}copper(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m203
_journal_page_last               m204
_journal_paper_doi               10.1107/S2056989015019684
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C20 H23 N3 O4)]'
_chemical_formula_moiety         'C20 H23 Cu N3 O4'
_chemical_formula_sum            'C20 H23 Cu N3 O4'
_chemical_formula_weight         432.95
_chemical_name_systematic
{6,6'-Dihydroxy-2,2'-[iminobis(propane-1,3-diylnitrilomethanylylidene)]diphenolato-\k^5^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1'^}copper(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.792(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.4747(8)
_cell_length_b                   6.186(5)
_cell_length_c                   22.925(12)
_cell_measurement_reflns_used    32601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.93
_cell_volume                     3666(4)
_computing_cell_refinement
;
EVALCCD (Duisenberg et al., 2003)
;
_computing_data_collection
;
DATCOL (Bruker, 2006)
;
_computing_data_reduction
;
EVALCCD (Duisenberg et al., 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
<i>enCIFer</i> (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Incoatec Helios focusing multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26717
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.098
_diffrn_reflns_theta_min         2.931
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.97389
_exptl_absorpt_correction_T_min  0.90387
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.819
_refine_diff_density_min         -1.648
_refine_ls_abs_structure_details
;
Parsons & Flack (2004), 5103 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         12062
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0695
_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^)+45.2966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                11048
_reflns_number_total             12062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5426sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        3666(3)
_cod_database_code               2241224
_cod_database_fobs_code          2241224
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              14927
_shelx_res_checksum              15869