Syntheses, structures and magnetism of two Cu(II) coordination polymers of d-camphorate controlled by metal-ligand ratio
Zhao, Fang-Hua; Li, Zhong-Lin; He, Yuan-Chun; Zhang, Mei; Han, Jun; Fan, Sheng-Qing; Li, Yu-Shuo; You, Jin-Mao; Inorganica Chimica Acta 502 (2020) 119387–; doi:10.1016/j.ica.2019.119387

data_1565445
_publ_section_title
;
 Syntheses, structures and magnetism of two Cu(II) coordination polymers
 of d-camphorate controlled by metal-ligand ratio
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119387
_journal_paper_doi               10.1016/j.ica.2019.119387
_journal_volume                  502
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H39 Cu2 N4 O8'
_chemical_formula_weight         710.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 118.685(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.562(17)
_cell_length_b                   12.450(9)
_cell_length_c                   13.909(12)
_cell_measurement_reflns_used    5555
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     3124(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16250
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.867
_diffrn_reflns_theta_min         1.669
_exptl_absorpt_coefficient_mu    1.417
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Flack x determined using 1563 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.100(17)
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7222
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0741
_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^)+(0.0884P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                5682
_reflns_number_total             7222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1565445
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.784
_shelx_res_checksum              71799
_shelx_hkl_checksum              93433