Crystal structure of catena-poly[bis(μ2-1,4-bis(triazol-1-ylmethyl)benzene-κ2 N:N′)-bis(5-tert-butyl-isophthalate-κO)copper(II)]tetrahydrate, C36H46CuN6O12
Zhao, Ying; Wang, San-Tai; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 569–570; doi:10.1515/ncrs-2017-0325

data_8106219
_publ_section_title
;
 Crystal structure of
 catena-poly[bis(\m2-1,4-bis(triazol-1-ylmethyl)benzene-\k2
 N:N&#x2032;)-bis(5-tert-butyl-isophthalate-\kO)copper(II)]tetrahydrate,
 C36H46CuN6O12
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              569
_journal_page_last               570
_journal_paper_doi               10.1515/ncrs-2017-0325
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C36 H38 Cu N6 O8, 4(H2 O)'
_chemical_formula_sum            'C36 H46 Cu N6 O12'
_chemical_formula_weight         818.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                63.165(2)
_cell_angle_beta                 82.979(2)
_cell_angle_gamma                80.932(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3759(18)
_cell_length_b                   10.749(2)
_cell_length_c                   11.873(3)
_cell_measurement_reflns_used    1639
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.000
_cell_measurement_theta_min      0.000
_cell_volume                     940.3(4)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7111
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.467
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9259
_exptl_absorpt_correction_T_min  0.7992
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             429
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0494P)^2^+0.2670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2608
_reflns_number_total             3463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0325_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        940.3(3)
_cod_database_code               8106219
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.799
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C9-C10 = C9-C11 = C9-C12 = C9-C10' = C9-C11' = C9-C12'
 1.53 with sigma of 0.01
 C10-C11 \\sim C11-C12 \\sim C12-C10 \\sim C10'-C11' \\sim C11'-C12' \\sim
C12'-C10'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C10')
Uanis(C11) = Uanis(C11')
Uanis(C12) = Uanis(C12')
4. Others
 Sof(C10')=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11')=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C12')=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
5.a Riding coordinates:
 O5(H5A,H5B), O6(H6A,H6B)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C13(H13), C14(H14), C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C10'(H10D,H10E,
 H10F), C11'(H11D,H11E,H11F), C12'(H12D,H12E,H12F)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'