#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211988.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211988
loop_
_publ_author_name
'Wang, Hailong'
'Zhang, Daopeng'
'Sun, Daofeng'
'Chen, Yuting'
'Wang, Kang'
'Ni, Zhong-Hai'
'Tian, Laijin'
'Jiang, Jianzhuang'
_publ_section_title
;
 Diverse Ni(ii) MOFs constructed from asymmetric semi-rigid V-shaped
 multicarboxylate ligands: structures and magnetic properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1096
_journal_paper_doi               10.1039/b917659d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C15 H10 O7'
_chemical_formula_sum            'C15 H10 O7'
_chemical_formula_weight         302.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.412(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.342(16)
_cell_length_b                   8.645(5)
_cell_length_c                   14.204(11)
_cell_measurement_reflns_used    1069
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.75
_cell_volume                     2684(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6238
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0987
_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/[σ²(Fo²)+(0.1931P)²+3.6209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2792
_refine_ls_wR_factor_ref         0.3021
_reflns_number_gt                1444
_reflns_number_total             2305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917659d.txt
_cod_data_source_block           qq
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7211988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6170(2) 0.4151(5) 0.4392(4) 0.0459(12) Uani 1 1 d .
C2 C 0.7401(2) 0.5505(6) 0.5473(4) 0.0524(13) Uani 1 1 d .
C3 C 0.6709(2) 0.3336(5) 0.5310(4) 0.0431(11) Uani 1 1 d .
C4 C 0.7304(2) 0.3931(6) 0.5778(4) 0.0480(12) Uani 1 1 d .
C5 C 0.7788(2) 0.3110(7) 0.6547(4) 0.0595(14) Uani 1 1 d .
H5 H 0.8181 0.3505 0.6835 0.071 Uiso 1 1 calc R
C6 C 0.7705(2) 0.1702(7) 0.6906(5) 0.0622(15) Uani 1 1 d .
H6 H 0.8041 0.1161 0.7440 0.075 Uiso 1 1 calc R
C7 C 0.7124(2) 0.1092(6) 0.6476(4) 0.0530(13) Uani 1 1 d .
H7 H 0.7065 0.0142 0.6715 0.064 Uiso 1 1 calc R
C8 C 0.6635(2) 0.1919(5) 0.5686(4) 0.0445(12) Uani 1 1 d .
C9 C 0.5833(2) 0.2485(6) 0.6894(4) 0.0510(13) Uani 1 1 d .
C10 C 0.5780(2) 0.0845(6) 0.6568(4) 0.0449(12) Uani 1 1 d .
C11 C 0.5879(2) 0.0335(5) 0.5732(4) 0.0425(11) Uani 1 1 d .
C12 C 0.5799(3) -0.1191(6) 0.5418(5) 0.0589(14) Uani 1 1 d .
H12 H 0.5881 -0.1519 0.4881 0.071 Uiso 1 1 calc R
C13 C 0.5599(3) -0.2227(6) 0.5899(5) 0.0656(16) Uani 1 1 d .
H13 H 0.5530 -0.3251 0.5666 0.079 Uiso 1 1 calc R
C14 C 0.5497(2) -0.1768(6) 0.6728(5) 0.0620(16) Uani 1 1 d .
H14 H 0.5367 -0.2478 0.7058 0.074 Uiso 1 1 calc R
C15 C 0.5592(2) -0.0270(7) 0.7050(5) 0.0587(14) Uani 1 1 d .
H15 H 0.5529 0.0029 0.7615 0.070 Uiso 1 1 calc R
O1 O 0.61506(18) 0.4457(4) 0.3550(3) 0.0633(11) Uani 1 1 d .
O2 O 0.57080(18) 0.4475(5) 0.4519(4) 0.0723(12) Uani 1 1 d D
H2 H 0.5799 0.4294 0.5151 0.108 Uiso 1 1 d RD
O3 O 0.70043(19) 0.6494(4) 0.5187(4) 0.0723(13) Uani 1 1 d D
H3 H 0.7069 0.7189 0.4866 0.108 Uiso 1 1 d RD
O4 O 0.79333(18) 0.5750(5) 0.5592(4) 0.0746(13) Uani 1 1 d .
O5 O 0.60401(14) 0.1351(4) 0.5160(3) 0.0478(9) Uani 1 1 d .
O6 O 0.5888(2) 0.3575(4) 0.6414(4) 0.0771(13) Uani 1 1 d .
O7 O 0.5806(2) 0.2681(5) 0.7783(3) 0.0813(14) Uani 1 1 d .
H7A H 0.5838 0.3604 0.7934 0.122 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 O2 120.3(5)
O1 C1 C3 121.8(5)
O2 C1 C3 117.8(4)
O3 C2 O4 123.9(5)
O3 C2 C4 120.6(4)
O4 C2 C4 115.4(5)
C8 C3 C4 117.7(4)
C8 C3 C1 120.5(4)
C4 C3 C1 121.8(4)
C5 C4 C3 120.4(5)
C5 C4 C2 119.8(5)
C3 C4 C2 119.7(5)
C4 C5 C6 121.0(5)
C4 C5 H5 119.5
C6 C5 H5 119.5
C5 C6 C7 120.2(5)
C5 C6 H6 119.9
C7 C6 H6 119.9
C8 C7 C6 118.7(5)
C8 C7 H7 120.7
C6 C7 H7 120.7
C7 C8 C3 122.1(4)
C7 C8 O5 122.6(4)
C3 C8 O5 115.2(4)
O6 C9 O7 121.3(5)
O6 C9 C10 126.1(5)
O7 C9 C10 112.6(4)
C15 C10 C11 116.6(5)
C15 C10 C9 120.6(5)
C11 C10 C9 122.7(4)
C12 C11 O5 117.1(4)
C12 C11 C10 121.1(5)
O5 C11 C10 121.8(4)
C13 C12 C11 119.7(5)
C13 C12 H12 120.1
C11 C12 H12 120.1
C12 C13 C14 120.8(5)
C12 C13 H13 119.6
C14 C13 H13 119.6
C15 C14 C13 119.0(5)
C15 C14 H14 120.5
C13 C14 H14 120.5
C14 C15 C10 122.7(5)
C14 C15 H15 118.7
C10 C15 H15 118.7
C1 O2 H2 109.6
C2 O3 H3 109.6
C8 O5 C11 118.0(4)
C9 O7 H7A 109.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.202(6)
C1 O2 1.302(6)
C1 C3 1.504(7)
C2 O3 1.221(6)
C2 O4 1.291(6)
C2 C4 1.485(7)
C3 C8 1.387(6)
C3 C4 1.401(7)
C4 C5 1.358(8)
C5 C6 1.377(8)
C5 H5 0.9300
C6 C7 1.380(7)
C6 H6 0.9300
C7 C8 1.378(7)
C7 H7 0.9300
C8 O5 1.390(5)
C9 O6 1.211(6)
C9 O7 1.309(6)
C9 C10 1.476(7)
C10 C15 1.398(7)
C10 C11 1.404(7)
C11 C12 1.374(7)
C11 O5 1.391(5)
C12 C13 1.371(8)
C12 H12 0.9300
C13 C14 1.384(8)
C13 H13 0.9300
C14 C15 1.354(8)
C14 H14 0.9300
C15 H15 0.9300
O2 H2 0.8200
O3 H3 0.8200
O7 H7A 0.8200
