Crystal structure of tetrakis(μ 2-3,3-dimethylacrylato-κ 2 O,O′)-bis(2-aminopyrimidine-κN) dicopper(II), C28H38Cu2N6O8
Kang, Jaeun; Kim, Minji; Ok, Kang Min; Do, Junghwan; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 495–496; doi:10.1515/ncrs-2016-0337

data_8106582
_publ_section_title
;
 Crystal structure of tetrakis(\m 2-3,3-dimethylacrylato-\k 2
 O,O&#x2032;)-bis(2-aminopyrimidine-\kN) dicopper(II), C28H38Cu2N6O8
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              495
_journal_page_last               496
_journal_paper_doi               10.1515/ncrs-2016-0337
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C28 H38 Cu2 N6 O8'
_chemical_formula_weight         713.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.61910(10)
_cell_length_b                   14.6736(2)
_cell_length_c                   11.6519(2)
_cell_measurement_reflns_used    289
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.06
_cell_volume                     1694.38(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'DIAMOND 4.2.2 [10]'
_computing_publication_material  pubCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [9]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) [9]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15966
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                3380
_reflns_number_total             4157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0337_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106582
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n