Magnetostructural characterization of copper(II) hydroxide dimers and coordination polymers coordinated to apical isothiocyanate and cyanide-based counteranions
Savard, Didier; Storr, Tim; Leznoff, Daniel B.; Canadian Journal of Chemistry 92 (2014) 1021–1030; doi:10.1139/cjc-2014-0186

data_1566131
_publ_section_title
;
 Magnetostructural characterization of copper(II) hydroxide dimers and
 coordination polymers coordinated to apical isothiocyanate and
 cyanide-based counteranions
;
_journal_issue                   10
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              1021
_journal_page_last               1030
_journal_paper_doi               10.1139/cjc-2014-0186
_journal_volume                  92
_journal_year                    2014
_chemical_formula_moiety         'C28 H18 Au2 Cu2 N12 O2'
_chemical_formula_sum            'C28 H18 Au2 Cu2 N12 O2'
_chemical_formula_weight         1075.56
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.248(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.291(2)
_cell_length_b                   7.8710(7)
_cell_length_c                   20.6325(18)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.18
_cell_measurement_theta_min      3.18
_cell_volume                     3188.9(5)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'USER DEFINED DATA RENDERING'
_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      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36888
_diffrn_reflns_theta_full        27.583
_diffrn_reflns_theta_max         35.363
_diffrn_reflns_theta_min         2.241
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.536
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.3725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.93
_refine_ls_goodness_of_fit_ref   1.0177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.0006898
_refine_ls_shift/su_mean         0.0000209
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.320 0.385 0.267 0.128 0.336E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0595
_refine_ls_wR_factor_gt          0.0283
_refine_ls_wR_factor_ref         0.0273
_reflns_limit_h_max              31
_reflns_limit_h_min              -35
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                4275
_reflns_number_total             6548
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0301
_oxford_reflns_number_all        6548
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            etd10625_DSavard_supp_003.cif
_cod_data_source_block           C28H18Au2Cu2N12O2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               1566131