A twofold interpenetrating three-dimensional heterometallic metal‒organic framework with pcu topology based on 2-methylbiphenyl-4,4'-dicarboxylic acid
Guo, Pei-Ying; Ma, De-Yun; Guo, Hai-Fu; Acta Crystallographica Section C 73 (2017) 470–475; doi:10.1107/S2053229617006829

data_2020778
_publ_section_title
;
 A twofold interpenetrating three-dimensional heterometallic
 metal--organic framework with pcu topology based on
 2-methylbiphenyl-4,4'-dicarboxylic acid
;
_journal_coeditor_code           FN3233
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              470
_journal_page_last               475
_journal_paper_doi               10.1107/S2053229617006829
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ca Zn6 (C15 H10 O4)6 (O H)2 (H2 O)3]'
_chemical_formula_moiety         'C90 H68 Ca O29 Zn6'
_chemical_formula_sum            'C90 H68 Ca O29 Zn6'
_chemical_formula_weight         2045.74
_chemical_name_systematic
Poly[triaquadi-\m~3~-hydroxido-hexakis(\m~4~-2-methylbiphenyl-4,4'-dicarboxylato)calcium(II)hexazinc(II)]
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.12.12 svn.r3370 for OlexSys, GUI svn.r5282)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   33.1506(12)
_cell_length_c                   16.6829(14)
_cell_measurement_reflns_used    2704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.07
_cell_measurement_theta_min      2.21
_cell_volume                     18333.9(18)
_computing_cell_refinement       SMART
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009) and
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57289
_diffrn_reflns_theta_full        25.038
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_min         1.228
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             8320
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
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_refine_diff_density_max         0.957
_refine_diff_density_min         -0.508
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8101
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_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0728P)^2^+32.5817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                4971
_reflns_number_total             8101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3233sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        18334(2)
_cod_database_code               2020778
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.752
_shelx_hkl_checksum              23177
_shelx_res_checksum              51242
_shelx_fab_checksum              92797
_cod_database_fobs_code 2020778