Directed formation of tri-connected Cu(i) coordination polymers
Lin, Yu-Mei; Lei, Zhen; Chang, Shan-Shan; Wang, Quan-Ming; CrystEngComm 15 (2013) 9372–; doi:10.1039/c3ce41101j

data_7214561
_publ_section_title
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 Directed formation of tri-connected Cu(i) coordination polymers
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_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9372
_journal_paper_doi               10.1039/c3ce41101j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C56 H53 B2 Cu2 F8 N4 O P3'
_chemical_formula_weight         1191.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 91.374(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6648(14)
_cell_length_b                   14.4855(13)
_cell_length_c                   20.3605(17)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.6401
_cell_measurement_theta_min      2.6891
_cell_volume                     5503.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1165
_diffrn_reflns_av_sigmaI/netI    0.2292
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28632
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95032
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                4703
_reflns_number_total             10775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41101j.txt
_cod_data_source_block           1
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-11
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7214561