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_7220319
_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         'C68 H40 Co3 N4 O12, 3(C3 H7 N O), H2 O'
_chemical_formula_sum            'C77 H63 Co3 N7 O16'
_chemical_formula_weight         1519.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-14
_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                90
_cell_angle_beta                 116.945(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.938(3)
_cell_length_b                   18.158(2)
_cell_length_c                   16.7929(19)
_cell_measurement_temperature    123(2)
_cell_volume                     7050.6(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20587
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    0.772
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Flack x determined using 3354 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         10905
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.999
_reflns_friedel_fraction_full    0.978
_reflns_friedel_fraction_max     0.979
_reflns_number_gt                9933
_reflns_number_total             10905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00349k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7220317--7220319.cif.'
_cod_original_cell_volume        7050.5(14)
_cod_database_code               7220319
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.861
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H16A(0.075) H16B(0.075) H3(0.027) H4(0.031) H6(0.029) H7(0.025)
 H11(0.029) H12(0.025) H14(0.025) H15(0.028) H19(0.026) H20(0.03) H22(0.027)
 H23(0.024) H27(0.032) H28(0.025) H30(0.025) H31(0.027) H35(0.023) H36(0.025)
 H38(0.034) H39(0.028) H43(0.044) H44(0.033) H46(0.033) H47(0.038) H49(0.035)
 H50(0.037) H51(0.04) H52(0.035) H55(0.037) H56(0.041) H57(0.042) H58(0.035)
 H59(0.032) H60(0.03) H61(0.031) H62(0.032) H65(0.034) H66(0.039) H67(0.041)
 H68(0.032) H69(0.047) H70A(0.108) H70B(0.108) H70C(0.108) H71A(0.073)
 H71B(0.073) H71C(0.073) H72(0.039) H73A(0.095) H73B(0.095) H73C(0.095)
 H74A(0.1) H74B(0.1) H74C(0.1) H75(0.044) H76A(0.076) H76B(0.076) H76C(0.076)
 H77A(0.05) H77B(0.05) H77C(0.05)
 Fixed X: H16A(0.3114) H16B(0.2968) H3(0.3645) H4(0.3471) H6(0.2674)
 H7(0.2842) H11(0.3304) H12(0.3164) H14(0.2) H15(0.2152) H19(0.5406)
 H20(0.5915) H22(0.4438) H23(0.3917) H27(0.6814) H28(0.7171) H30(0.5623)
 H31(0.5236) H35(0.342) H36(0.4178) H38(0.5329) H39(0.4563) H43(0.5818)
 H44(0.6521) H46(0.7272) H47(0.6557) H49(0.2288) H50(0.2171) H51(0.1765)
 H52(0.1513) H55(0.1354) H56(0.1274) H57(0.1528) H58(0.1847) H59(0.3192)
 H60(0.3125) H61(0.353) H62(0.3974) H65(0.4331) H66(0.4689) H67(0.4582)
 H68(0.4188) H69(0.1092) H70A(-0.0145) H70B(0.009) H70C(-0.0373) H71A(0.0779)
 H71B(0.0088) H71C(0.0396) H72(0.0254) H73A(-0.0635) H73B(-0.0134) H73C(-
 0.0424) H74A(0.0954) H74B(0.0741) H74C(0.0881) H75(0.3672) H76A(0.491)
 H76B(0.524) H76C(0.5272) H77A(0.4299) H77B(0.4983) H77C(0.4634)
 Fixed Y: H16A(0.4802) H16B(0.4192) H3(0.4914) H4(0.3664) H6(0.4136)
 H7(0.5393) H11(0.1247) H12(-0.0032) H14(0.0397) H15(0.1657) H19(0.7908)
 H20(0.8722) H22(0.9886) H23(0.905) H27(1.0563) H28(1.1324) H30(1.2355)
 H31(1.1568) H35(0.7682) H36(0.7504) H38(0.7722) H39(0.789) H43(0.6611)
 H44(0.6718) H46(0.8387) H47(0.8307) H49(0.6421) H50(0.5481) H51(0.579)
 H52(0.7019) H55(0.8183) H56(0.9466) H57(1.0228) H58(0.9693) H59(0.883)
 H60(0.992) H61(0.9954) H62(0.8895) H65(0.7855) H66(0.6689) H67(0.5687)
 H68(0.5908) H69(0.9381) H70A(1.041) H70B(1.0647) H70C(0.9995) H71A(0.8818)
 H71B(0.8784) H71C(0.9295) H72(0.6029) H73A(0.5578) H73B(0.5258) H73C(0.4745)
 H74A(0.5429) H74B(0.471) H74C(0.545) H75(0.6111) H76A(0.5442) H76B(0.5385)
 H76C(0.6129) H77A(0.6781) H77B(0.6697) H77C(0.6111)
 Fixed Z: H16A(0.0737) H16B(0.0356) H3(0.4846) H4(0.4534) H6(0.1878)
 H7(0.2206) H11(0.3948) H12(0.366) H14(0.1098) H15(0.136) H19(0.4879)
 H20(0.4438) H22(0.3023) H23(0.3443) H27(0.3426) H28(0.2668) H30(0.1441)
 H31(0.2156) H35(-0.0007) H36(-0.0377) H38(0.2267) H39(0.2605) H43(-0.0784)
 H44(-0.1296) H46(0.0449) H47(0.0942) H49(0.0653) H50(-0.0377) H51(-0.1909)
 H52(-0.2355) H55(-0.2643) H56(-0.2848) H57(-0.1593) H58(-0.0175) H59(0.459)
 H60(0.5283) H61(0.6834) H62(0.7671) H65(0.8332) H66(0.896) H67(0.7986)
 H68(0.6456) H69(0.0425) H70A(-0.0261) H70B(0.0762) H70C(0.036) H71A(0.1344)
 H71B(0.0813) H71C(0.1679) H72(0.4563) H73A(0.5482) H73B(0.6392) H73C(0.5524)
 H74A(0.5692) H74B(0.6011) H74C(0.6589) H75(0.2096) H76A(0.2122) H76B(0.3188)
 H76C(0.2702) H77A(0.3331) H77B(0.3698) H77C(0.3979)
;
_shelx_res_checksum              52753
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'