Structural diversity of coordination polymers controlled by the metal ion as the sole reaction variable
Bai, Jie; Zhou, Hao-Long; Liao, Pei-Qin; Zhang, Wei-Xiong; Chen, Xiao-Ming; CrystEngComm 17 (2015) 4462–; doi:10.1039/C5CE00349K

data_7220318
_publ_section_title
;
 Structural diversity of coordination polymers controlled by the metal ion
 as the sole reaction variable
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4462
_journal_paper_doi               10.1039/C5CE00349K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C26 H16 Cu N2 O4'
_chemical_formula_sum            'C26 H16 Cu N2 O4'
_chemical_formula_weight         483.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-14 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                75.657(2)
_cell_angle_beta                 88.717(2)
_cell_angle_gamma                67.973(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5983(6)
_cell_length_b                   10.1500(7)
_cell_length_c                   16.0657(10)
_cell_measurement_temperature    123(2)
_cell_volume                     1255.35(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10807
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.482
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0559
_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^)+(0.1098P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3922
_reflns_number_total             4918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00349k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7220317--7220319.cif.'
_cod_database_code               7220318
_shelx_estimated_absorpt_t_max   0.840
_shelx_estimated_absorpt_t_min   0.714
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.111) H1AA(0.065) H2(0.125) H3(0.104) H4(0.115) H4AA(0.083)
 H5(0.107) H6(0.086) H6AA(0.1) H7(0.097) H7AA(0.073) H12(0.108) H17(0.087)
 H18(0.095) H19(0.082) H20(0.062) H23(0.076) H24(0.105) H25(0.084) H26(0.061)
 Fixed X: H1(0.2585) H1AA(0.2755) H2(0.0476) H3(0.0392) H4(0.3752)
 H4AA(0.3057) H5(0.5868) H6(0.253) H6AA(0.6048) H7(0.5852) H7AA(0.5668)
 H12(0.3927) H17(0.8285) H18(1.0319) H19(1.1406) H20(1.0641) H23(0.9973)
 H24(0.8981) H25(0.6955) H26(0.6128)
 Fixed Y: H1(0.327) H1AA(0.4584) H2(0.3918) H3(0.5742) H4(0.342) H4AA(0.3186)
 H5(0.2556) H6(0.5007) H6AA(-0.044) H7(0.3593) H7AA(0.1038) H12(0.4202)
 H17(0.4649) H18(0.4055) H19(0.1629) H20(-0.0166) H23(-0.1739) H24(-0.3194)
 H25(-0.2093) H26(0.0391)
 Fixed Z: H1(0.3008) H1AA(0.7579) H2(0.1944) H3(0.1709) H4(0.0291)
 H4AA(0.8989) H5(0.1485) H6(0.2797) H6AA(0.8221) H7(0.1214) H7AA(0.6802)
 H12(0.0218) H17(0.5487) H18(0.6593) H19(0.7486) H20(0.7126) H23(0.6623)
 H24(0.6018) H25(0.4859) H26(0.4242)
;
_shelx_res_checksum              8957
_shelx_fab_checksum              86115
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'