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_1566128
_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         'C26 H22 Cu2 N6 O4 S2'
_chemical_formula_sum            'C26 H22 Cu2 N6 O4 S2'
_chemical_formula_weight         673.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.3570(10)
_cell_angle_beta                 71.4920(10)
_cell_angle_gamma                79.6760(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1759(2)
_cell_length_b                   9.4443(2)
_cell_length_c                   9.5483(2)
_cell_measurement_reflns_used    1420
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      5.59
_cell_volume                     652.37(3)
_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 0.967
_diffrn_measured_fraction_theta_max 0.954
_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  0.031
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20762
_diffrn_reflns_theta_full        30.217
_diffrn_reflns_theta_max         37.305
_diffrn_reflns_theta_min         2.311
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.38
_refine_ls_goodness_of_fit_ref   1.0534
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0013350
_refine_ls_shift/su_mean         0.0000268
_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: 
 0.294 0.307 0.229 0.106 0.402E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0615
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0340
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4147
_reflns_number_total             6468
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0368
_oxford_reflns_number_all        6468
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            etd10625_DSavard_supp_003.cif
_cod_data_source_block           C26H22Cu2N6O4S2
_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      'P -1 '
_cod_database_code               1566128