A binuclear Cu^II^/Ca^II^ thiocyanate complex with a Schiff base ligand derived from <i>o</i>-vanillin and ammonia
Plyuta, Nataliya; Vassilyeva, Olga Yu.; Kokozay, Vladimir N.; Omelchenko, Iryna; Petrusenko, Svitlana; Acta Crystallographica Section E 76 (2020) 423–426; doi:10.1107/S205698902000211X

data_2243299
_publ_section_title
;
 A binuclear Cu^II^/Ca^II^ thiocyanate complex with a Schiff base ligand
 derived from <i>o</i>-vanillin and ammonia
;
_journal_coeditor_code           IS5531
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              423
_journal_page_last               426
_journal_paper_doi               10.1107/S205698902000211X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ca Cu (C8 H8 N O2)2 (N C S)2 (H2 O)]'
_chemical_formula_moiety         'C18 H18 Ca Cu N4 O5 S2'
_chemical_formula_sum            'C18 H18 Ca Cu N4 O5 S2'
_chemical_formula_weight         538.10
_chemical_name_systematic
Aqua-1\k<i>O</i>-bis(\m~2~-2-iminomethyl-6-methoxyphenolato-1\k^2^<i>O</i>^1^,<i>O</i>^6^:2\k^2^<i>O</i>^1^,<i>N</i>)bis(thiocyanato-1\k<i>N</i>)calcium(II)copper(II)
_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
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.768(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5623(3)
_cell_length_b                   10.5377(3)
_cell_length_c                   24.4439(7)
_cell_measurement_reflns_used    3455
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.1590
_cell_measurement_theta_min      3.1490
_cell_volume                     2205.30(12)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_data_reduction
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CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
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<i>SHELXL2016/6</i> (Sheldrick, 2015<i>b</i>)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_max         30.395
_diffrn_reflns_theta_min         3.066
_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67084
_exptl_absorpt_correction_type   multi-scan
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;
(CrysAlisPro; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0412P)^2^+0.4639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                3849
_reflns_number_total             5844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5531sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2205.30(13)
_cod_database_code               2243299
_cod_database_fobs_code 2243299